404
+ +Page not found
+ + +'+ escapeHtml(title) + '
' + escapeHtml(summary) +'
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ -
+
- Coupled cluster calculations using a wide range of ansatzes, as summarised below +
- Lambda equation solver +
- Equation-of-motion solver +
- Density matrices +
- Frozen and active space constraints +
- Brueckner orbital calculations +
- Frozen natural orbital calculations +
- Single- and mixed-precision calculations +
The following table summarises the available methods and routines for the ansatz currently treated by code generation, in the three spin cases:
+| Ansatz | +E | +T | +Λ | +IP | +EA | +EE | +DM1 | +DM2 | +BDM | +
|---|---|---|---|---|---|---|---|---|---|
| MP2 | +RUG | +- | +- | +RUG | +RUG | +G | +RUG | +RUG | +- | +
| MP3 | +RUG | ++ | + | + | + | + | + | + | - | +
| CCD | +RUG | +RUG | +RUG | +RUG | +RUG | +G | +RUG | +RUG | +- | +
| CCSD | +RUG | +RUG | +RUG | +RUG | +RUG | +G | +RUG | +RUG | +- | +
| CCSDT | +RUG | +RUG | +RUG | ++ | + | + | RUG | +RUG | +- | +
| CCSDTQ | +g | +g | ++ | + | + | + | + | + | - | +
| CCSD(T) | +RuG | +RuG | ++ | + | + | + | + | + | - | +
| CCSDt | +RG | +RG | ++ | + | + | + | + | + | - | +
| CCSDt' | +RUG | +RUG | ++ | + | + | + | + | + | - | +
| CC2 | +RUG | +RUG | +RUG | +RUG | +RUG | +G | +RUG | +RUG | +- | +
| CC3 | +RUG | +RUG | ++ | + | + | + | + | + | - | +
| QCISD | +RUG | +RUG | ++ | + | + | + | + | + | - | +
| DCD | +RU | +RU | ++ | + | + | + | + | + | - | +
| DCSD | +RU | +RU | ++ | + | + | + | + | + | - | +
| DF-CCD | +RU | +RU | +RU | +RU | +RU | ++ | RU | +RU | +- | +
| DF-CCSD | +RU | +RU | +RU | +RU | +RU | ++ | RU | +RU | +- | +
| DF-CC2 | +RU | +RU | +RU | +RU | +RU | ++ | RU | +RU | +- | +
| DF-QCISD | +RU | +RU | ++ | + | + | + | + | + | - | +
| DF-DCD | +RU | +RU | ++ | + | + | + | + | + | - | +
| DF-DCSD | +RU | +RU | ++ | + | + | + | + | + | - | +
| CCSD-S-1-1 | +RUG | +RUG | +RUG | ++ | + | + | RUG | +RUG | +RUG | +
| CCSD-SD-1-1 | +RUG | +RUG | +RUG | ++ | + | + | RUG | +RUG | +RUG | +
| CCSD-SD-1-2 | +RUG | +RUG | +RUG | ++ | + | + | RUG | +RUG | +RUG | +
-
+
- R, U, G indicate availability of restricted, unrestricted, and generalised codes. +
- Capital letters (R rather than r) indicates that the expressions are optimised for contraction order and subexpression elimination. +
- DF in the ansatz name indicates methods specialised for density-fitted integrals. +
- E is the correlation energy. +
- T, Λ are the excitation and de-excitation amplitude availabilities, respectively, the former allowing the coupled cluster solver and the latter allowing the lambda solver. +
- IP, EA, EE indicate availability of the corresponding equation of motion (EOM) functionalities. +
- DM1, DM2 indicate availability of the one- and two-particle reduced density matrices. +
- BDM availability includes the single boson density matrix, bosonic one-particle reduced density matrix, and the electron-boson coupling reduced density matrix. +
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
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+
+
+
+
diff --git a/gen_files.py b/gen_files.py
new file mode 100644
index 00000000..25d4fa61
--- /dev/null
+++ b/gen_files.py
@@ -0,0 +1,28 @@
+"""
+Generate the code reference pages.
+"""
+
+from pathlib import Path
+
+import mkdocs_gen_files
+
+
+for path in sorted(Path("ebcc").rglob("*.py")):
+ module_path = path.relative_to("ebcc").with_suffix("")
+ doc_path = path.relative_to("ebcc").with_suffix(".md")
+ full_doc_path = Path("reference", doc_path)
+ parts = ["ebcc", *module_path.parts]
+
+ if parts[-1] == "__init__":
+ parts = parts[:-1]
+ doc_path = doc_path.with_name("index.md")
+ full_doc_path = full_doc_path.with_name("index.md")
+
+ if not len(parts) or parts[-1] == "__main__" or parts[0] == "codegen":
+ continue
+
+ with mkdocs_gen_files.open(full_doc_path, "w") as fd:
+ identifier = ".".join(parts)
+ fd.write("::: " + identifier + "\n")
+
+ mkdocs_gen_files.set_edit_path(full_doc_path, path)
diff --git a/img/favicon.ico b/img/favicon.ico
new file mode 100644
index 00000000..e85006a3
Binary files /dev/null and b/img/favicon.ico differ
diff --git a/index.html b/index.html
new file mode 100644
index 00000000..af353e1c
--- /dev/null
+++ b/index.html
@@ -0,0 +1,244 @@
+
+
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+
+
+
+
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+
+
+
+
+ ebcc: Coupled cluster calculations on electron-boson systems
+
+
+
+
The ebcc package implements various coupled cluster (CC) models for both purely electronic and coupled electron-boson models, with a focus on generality and model extensibility.
For a summary of the implemented models, see the FEATURES.md file.
+Installation
+From PyPI:
+pip install ebcc
+From source:
+git clone https://github.com/BoothGroup/ebcc
+pip install .
+Usage
+The implemented models are built upon the mean-field objects of pyscf:
from pyscf import gto, scf
+from ebcc import EBCC
+mol = gto.M(atom="H 0 0 0; H 0 0 1", basis="cc-pvdz")
+mf = scf.RHF(mol)
+mf.kernel()
+ccsd = EBCC(mf, ansatz="CCSD")
+ccsd.kernel()
+Code generation
+The models implemented are generated algorithmically from expressions over second quantized operators. The scripts for generating these models are found in the codegen directory on the bootstrap branch.
+User-inputted models should operate seamlessly with the solvers by adding files under ebcc/codegen, so long as they satisfy the interface.
+
+
+
+
+ Next »
+
+
+
+
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+
diff --git a/js/html5shiv.min.js b/js/html5shiv.min.js
new file mode 100644
index 00000000..1a01c94b
--- /dev/null
+++ b/js/html5shiv.min.js
@@ -0,0 +1,4 @@
+/**
+* @preserve HTML5 Shiv 3.7.3 | @afarkas @jdalton @jon_neal @rem | MIT/GPL2 Licensed
+*/
+!function(a,b){function c(a,b){var c=a.createElement("p"),d=a.getElementsByTagName("head")[0]||a.documentElement;return c.innerHTML="x",d.insertBefore(c.lastChild,d.firstChild)}function d(){var a=t.elements;return"string"==typeof a?a.split(" "):a}function e(a,b){var c=t.elements;"string"!=typeof c&&(c=c.join(" ")),"string"!=typeof a&&(a=a.join(" ")),t.elements=c+" "+a,j(b)}function f(a){var b=s[a[q]];return b||(b={},r++,a[q]=r,s[r]=b),b}function g(a,c,d){if(c||(c=b),l)return c.createElement(a);d||(d=f(c));var e;return e=d.cache[a]?d.cache[a].cloneNode():p.test(a)?(d.cache[a]=d.createElem(a)).cloneNode():d.createElem(a),!e.canHaveChildren||o.test(a)||e.tagUrn?e:d.frag.appendChild(e)}function h(a,c){if(a||(a=b),l)return a.createDocumentFragment();c=c||f(a);for(var e=c.frag.cloneNode(),g=0,h=d(),i=h.length;i>g;g++)e.createElement(h[g]);return e}function i(a,b){b.cache||(b.cache={},b.createElem=a.createElement,b.createFrag=a.createDocumentFragment,b.frag=b.createFrag()),a.createElement=function(c){return t.shivMethods?g(c,a,b):b.createElem(c)},a.createDocumentFragment=Function("h,f","return function(){var n=f.cloneNode(),c=n.createElement;h.shivMethods&&("+d().join().replace(/[\w\-:]+/g,function(a){return b.createElem(a),b.frag.createElement(a),'c("'+a+'")'})+");return n}")(t,b.frag)}function j(a){a||(a=b);var d=f(a);return!t.shivCSS||k||d.hasCSS||(d.hasCSS=!!c(a,"article,aside,dialog,figcaption,figure,footer,header,hgroup,main,nav,section{display:block}mark{background:#FF0;color:#000}template{display:none}")),l||i(a,d),a}var k,l,m="3.7.3",n=a.html5||{},o=/^<|^(?:button|map|select|textarea|object|iframe|option|optgroup)$/i,p=/^(?:a|b|code|div|fieldset|h1|h2|h3|h4|h5|h6|i|label|li|ol|p|q|span|strong|style|table|tbody|td|th|tr|ul)$/i,q="_html5shiv",r=0,s={};!function(){try{var a=b.createElement("a");a.innerHTML="
+
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+
+
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+
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+
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+
+
+
+
+
+
+
+
+
+
+Cyclops Tensor Framework backend.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._ctf.FakeLinalg
+
+
+
+
+
+
+
+
+
+
+Fake linalg module for CTF.
+ + + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._ctf.FakeLinalg.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from CTF's linalg module.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_ctf.py
+ 17 +18 +19 | |
+
+
+
+
+
+
+
+
+
+ ebcc.backend._ctf.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from CTF.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_ctf.py
+ 9 +10 +11 | |
+
+
+
+
+
+
+
+
+
+ ebcc.backend._ctf.einsum(*args, optimize=True, **kwargs)
+
+
+
+
+
+
+
+
+Evaluate an einsum expression.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_ctf.py
+ 126 +127 +128 +129 +130 +131 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._ctf.einsum_path(*args, **kwargs)
+
+
+
+
+
+
+
+
+Evaluate the lowest cost contraction order for an einsum expression.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_ctf.py
+ 134 +135 +136 +137 +138 +139 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/backend/_cupy/index.html b/reference/backend/_cupy/index.html
new file mode 100644
index 00000000..c579ee12
--- /dev/null
+++ b/reference/backend/_cupy/index.html
@@ -0,0 +1,282 @@
+
+
+
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+
+
+
+
+
+
+
+
+
+CuPy backend.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._cupy.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from CuPy.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_cupy.py
+ 8 + 9 +10 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._cupy.einsum_path(*args, **kwargs)
+
+
+
+
+
+
+
+
+Evaluate the lowest cost contraction order for an einsum expression.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_cupy.py
+ 13 +14 +15 +16 +17 +18 | |
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
diff --git a/reference/backend/_jax/index.html b/reference/backend/_jax/index.html
new file mode 100644
index 00000000..2ceac18b
--- /dev/null
+++ b/reference/backend/_jax/index.html
@@ -0,0 +1,282 @@
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+JAX backend.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._jax.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from the NumPy drop-in.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_jax.py
+ 11 +12 +13 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._jax.einsum_path(*args, **kwargs)
+
+
+
+
+
+
+
+
+Evaluate the lowest cost contraction order for an einsum expression.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_jax.py
+ 28 +29 +30 +31 +32 +33 | |
+
+
+
+
+
+
+
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+
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+
+
+
diff --git a/reference/backend/_numpy/index.html b/reference/backend/_numpy/index.html
new file mode 100644
index 00000000..19f3bd56
--- /dev/null
+++ b/reference/backend/_numpy/index.html
@@ -0,0 +1,361 @@
+
+
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+
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+
+
+NumPy backend.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._numpy.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from NumPy.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_numpy.py
+ 14 +15 +16 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._numpy.astype(obj, dtype)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Cast the array to the specified type.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+
+ Note
+This function is part of the array API in NumPy 2.1.0, and this function is for backward +compatibility.
+
+ Source code in
+
+
+ Source code in ebcc/backend/_numpy.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 | |
+
+
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diff --git a/reference/backend/_tensorflow/index.html b/reference/backend/_tensorflow/index.html
new file mode 100644
index 00000000..cca4e1b3
--- /dev/null
+++ b/reference/backend/_tensorflow/index.html
@@ -0,0 +1,286 @@
+
+
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+
+
+TensorFlow backend.
+ + + +
+
+
+
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+
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+
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+
+
+
+
+
+
+
+
+ ebcc.backend._tensorflow.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the attribute from the NumPy drop-in.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_tensorflow.py
+ 11 +12 +13 +14 +15 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend._tensorflow.einsum_path(*args, **kwargs)
+
+
+
+
+
+
+
+
+Evaluate the lowest cost contraction order for an einsum expression.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/_tensorflow.py
+ 73 +74 +75 +76 +77 +78 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/backend/index.html b/reference/backend/index.html
new file mode 100644
index 00000000..3daf5124
--- /dev/null
+++ b/reference/backend/index.html
@@ -0,0 +1,511 @@
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+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Backend for NumPy operations.
+ + +
+
+
+
+ Notes
+Currently, the following backends are supported: + - NumPy + - CuPy + - TensorFlow + - JAX + - CTF (Cyclops Tensor Framework)
+Non-NumPy backends are only lightly supported. Some functionality may not be available, and only +minimal tests are performed. Some operations that require interaction with NumPy such as the +PySCF interfaces may not be efficient, due to the need to convert between NumPy and the backend +array types.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend.__getattr__(name)
+
+
+
+
+
+
+
+
+Get the backend module.
+ +
+ Source code in
+
+
+ Source code in ebcc/backend/__init__.py
+ 47 +48 +49 | |
+
+
+
+
+
+
+
+
+
+ ebcc.backend.ensure_scalar(obj)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Ensure that an object is a scalar.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/backend/__init__.py
+ 52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.backend.to_numpy(array, dtype=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert an array to NumPy.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+
+ Notes
+This function does not guarantee a copy of the array.
+
+ Source code in
+
+
+ Source code in ebcc/backend/__init__.py
+ 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/cc/base/index.html b/reference/cc/base/index.html
new file mode 100644
index 00000000..960abb33
--- /dev/null
+++ b/reference/cc/base/index.html
@@ -0,0 +1,4905 @@
+
+
+
+
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+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Base classes for ebcc.cc.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.T = float64
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+Defines the type for the eris argument in functions.
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.ERIsInputType = Any
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+Defines the type for arrays, including spin labels.
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.SpinArrayType = Any
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+Defines the type for the spaces, including spin labels.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseOptions(e_tol=1e-08, t_tol=1e-08, max_iter=200, diis_space=9, diis_min_space=1, damping=0.0, shift=True)
+
+
+ dataclass
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ Bases: _BaseOptions
Options for EBCC calculations.
+ + +| Parameters: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+ ebcc.cc.base.BaseEBCC(mf, log=None, ansatz='CCSD', options=None, space=None, omega=None, g=None, G=None, mo_coeff=None, mo_occ=None, fock=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: ABC
Base class for electron-boson coupled cluster.
+ +Initialise the EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/cc/base.py
+ 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.spin_type: str
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the spin type.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.name: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the name of the method.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.fermion_ansatz: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the fermion ansatz.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.boson_ansatz: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the boson ansatz.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.fermion_coupling_rank: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get an integer representation of the fermion coupling rank.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.boson_coupling_rank: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get an integer representation of the boson coupling rank.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.bare_fock: Any
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+
+Get the mean-field Fock matrix in the MO basis, including frozen parts.
+Returns an array and not a BaseFock object.
| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.xi: NDArray[T]
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+
+Get the shift in the bosonic operators to diagonalise the photon Hamiltonian.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.const: float
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the shift in energy from moving to the polaritonic basis.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.mo_coeff: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the molecular orbital coefficients.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.mo_occ: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the molecular orbital occupation numbers.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.nmo: Any
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.nocc: Any
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of occupied molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.nvir: Any
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of virtual molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.nbos: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of bosonic modes.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.e_tot: float
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the total energy (mean-field plus correlation).
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.t1: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the T1 amplitudes.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.t2: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the T2 amplitudes.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.t3: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the T3 amplitudes.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.l1: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the L1 amplitudes.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.l2: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the L2 amplitudes.
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.l3: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the L3 amplitudes.
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.kernel(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Run the coupled cluster calculation.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.solve_lambda(amplitudes=None, eris=None)
+
+
+
+
+
+
+
+
+
+
+Solve for the lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.ip_eom(**kwargs)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the IP-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.ea_eom(**kwargs)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EA-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.ee_eom(**kwargs)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EE-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.brueckner(*args, **kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Run a Brueckner orbital coupled cluster calculation.
+The coupled cluster object will be update in-place.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.write(file)
+
+
+
+
+
+
+
+
+
+
+Write the EBCC object to a file.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 443 +444 +445 +446 +447 +448 +449 +450 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.read(file, log=None)
+
+
+ classmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Read the EBCC object from a file.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.init_amps(eris=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.init_lams(amplitudes=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.energy(eris=None, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Calculate the correlation energy.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.energy_perturbative(eris=None, amplitudes=None, lambdas=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Calculate the perturbative correction to the correlation energy.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.update_amps(eris=None, amplitudes=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.update_lams(eris=None, amplitudes=None, lambdas=None, lambdas_pert=None, perturbative=False)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.make_sing_b_dm(eris=None, amplitudes=None, lambdas=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the single boson density matrix :math:\langle b \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.make_rdm1_b(eris=None, amplitudes=None, lambdas=None, unshifted=True, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the one-particle boson reduced density matrix :math:\langle b^+ c \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.make_rdm1_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the one-particle fermionic reduced density matrix :math:\langle i^+ j \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.make_rdm2_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the two-particle fermionic reduced density matrix :math:\langle i^+j^+lk \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.make_eb_coup_rdm(eris=None, amplitudes=None, lambdas=None, unshifted=True, hermitise=True)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the electron-boson coupling reduced density matrix.
+.. math:: + \langle b^+ i^+ j \rangle
+and
+.. math:: + \langle b i^+ j \rangle
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.energy_sum(*args, signs_dict=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a direct sum of energies.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.amplitudes_to_vector(amplitudes)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.vector_to_amplitudes(vector)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.lambdas_to_vector(lambdas)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the lambda amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.vector_to_lambdas(vector)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of lambda amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.init_space()
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+Initialise the fermionic space.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 879 +880 +881 +882 +883 +884 +885 +886 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.get_fock()
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+Get the Fock matrix.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 888 +889 +890 +891 +892 +893 +894 +895 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.get_eris(eris=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the electron repulsion integrals.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 897 +898 +899 +900 +901 +902 +903 +904 +905 +906 +907 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.get_g()
+
+
+
+
+
+
+
+
+
+
+Get the blocks of the electron-boson coupling matrix.
+This matrix corresponds to the bosonic annihilation operator.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 909 +910 +911 +912 +913 +914 +915 +916 +917 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.base.BaseEBCC.get_mean_field_G()
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+Get the mean-field boson non-conserving term.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/base.py
+ 919 +920 +921 +922 +923 +924 +925 +926 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/cc/gebcc/index.html b/reference/cc/gebcc/index.html
new file mode 100644
index 00000000..900c036f
--- /dev/null
+++ b/reference/cc/gebcc/index.html
@@ -0,0 +1,3954 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Generalised electron-boson coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC(mf, log=None, ansatz='CCSD', options=None, space=None, omega=None, g=None, G=None, mo_coeff=None, mo_occ=None, fock=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEBCC
Restricted electron-boson coupled cluster.
+ +Initialise the EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/cc/base.py
+ 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.spin_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the spin type.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.bare_fock: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the mean-field Fock matrix in the MO basis, including frozen parts.
+Returns an array and not a BaseFock object.
| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.xi: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the shift in the bosonic operators to diagonalise the photon Hamiltonian.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.nmo: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.nocc: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of occupied molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.nvir: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of virtual molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.ip_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the IP-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 60 +61 +62 +63 +64 +65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.ea_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EA-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 71 +72 +73 +74 +75 +76 +77 +78 +79 +80 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.ee_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EE-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 82 +83 +84 +85 +86 +87 +88 +89 +90 +91 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.from_uebcc(ucc)
+
+
+ classmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise a GEBCC object from an UEBCC object.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.from_rebcc(rcc)
+
+
+ classmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise a GEBCC object from an REBCC object.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.init_space()
+
+
+
+
+
+
+
+
+
+
+Initialise the fermionic space.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.init_amps(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.init_lams(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.update_amps(eris=None, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.update_lams(eris=None, amplitudes=None, lambdas=None, lambdas_pert=None, perturbative=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.make_rdm1_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the one-particle fermionic reduced density matrix :math:\langle i^+ j \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.make_rdm2_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the two-particle fermionic reduced density matrix :math:\langle i^+j^+lk \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.make_eb_coup_rdm(eris=None, amplitudes=None, lambdas=None, unshifted=True, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the electron-boson coupling reduced density matrix.
+.. math:: + \langle b^+ i^+ j \rangle
+and
+.. math:: + \langle b i^+ j \rangle
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.energy_sum(*args, signs_dict=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a direct sum of energies.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.lambdas_to_vector(lambdas)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the lambda amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.vector_to_lambdas(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of lambda amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.get_mean_field_G()
+
+
+
+
+
+
+
+
+
+
+Get the mean-field boson non-conserving term.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.get_fock()
+
+
+
+
+
+
+
+
+
+
+Get the Fock matrix.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 891 +892 +893 +894 +895 +896 +897 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.gebcc.GEBCC.get_eris(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the electron repulsion integrals.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/gebcc.py
+ 899 +900 +901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/cc/index.html b/reference/cc/index.html
new file mode 100644
index 00000000..b8a50c3d
--- /dev/null
+++ b/reference/cc/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/cc/rebcc/index.html b/reference/cc/rebcc/index.html
new file mode 100644
index 00000000..abcf705f
--- /dev/null
+++ b/reference/cc/rebcc/index.html
@@ -0,0 +1,3373 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Restricted electron-boson coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC(mf, log=None, ansatz='CCSD', options=None, space=None, omega=None, g=None, G=None, mo_coeff=None, mo_occ=None, fock=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEBCC
Restricted electron-boson coupled cluster.
+ +Initialise the EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/cc/base.py
+ 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.spin_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the spin type.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.bare_fock: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the mean-field Fock matrix in the MO basis, including frozen parts.
+Returns an array and not a BaseFock object.
| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.xi: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the shift in the bosonic operators to diagonalise the photon Hamiltonian.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.nmo: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.nocc: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of occupied molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.nvir: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of virtual molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.ip_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the IP-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.ea_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EA-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.ee_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EE-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.init_space()
+
+
+
+
+
+
+
+
+
+
+Initialise the fermionic space.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.init_amps(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.init_lams(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.update_amps(eris=None, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.update_lams(eris=None, amplitudes=None, lambdas=None, lambdas_pert=None, perturbative=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.make_rdm1_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the one-particle fermionic reduced density matrix :math:\langle i^+ j \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.make_rdm2_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the two-particle fermionic reduced density matrix :math:\langle i^+j^+lk \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.make_eb_coup_rdm(eris=None, amplitudes=None, lambdas=None, unshifted=True, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the electron-boson coupling reduced density matrix.
+.. math:: + \langle b^+ i^+ j \rangle
+and
+.. math:: + \langle b i^+ j \rangle
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.energy_sum(*args, signs_dict=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a direct sum of energies.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.lambdas_to_vector(lambdas)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the lambda amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.vector_to_lambdas(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of lambda amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.get_mean_field_G()
+
+
+
+
+
+
+
+
+
+
+Get the mean-field boson non-conserving term.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.get_fock()
+
+
+
+
+
+
+
+
+
+
+Get the Fock matrix.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 649 +650 +651 +652 +653 +654 +655 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.rebcc.REBCC.get_eris(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the electron repulsion integrals.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | ++ + | +
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/rebcc.py
+ 657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/cc/uebcc/index.html b/reference/cc/uebcc/index.html
new file mode 100644
index 00000000..94407fe0
--- /dev/null
+++ b/reference/cc/uebcc/index.html
@@ -0,0 +1,3830 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Unrestricted electron-boson coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC(mf, log=None, ansatz='CCSD', options=None, space=None, omega=None, g=None, G=None, mo_coeff=None, mo_occ=None, fock=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEBCC
Unrestricted electron-boson coupled cluster.
+ +Initialise the EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/cc/base.py
+ 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.spin_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a string representation of the spin type.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.bare_fock: Namespace[NDArray[T]]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the mean-field Fock matrix in the MO basis, including frozen parts.
+Returns an array and not a BaseFock object.
| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.xi: NDArray[T]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the shift in the bosonic operators to diagonalise the photon Hamiltonian.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.nmo: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.nocc: tuple[int, int]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of occupied molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.nvir: tuple[int, int]
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get the number of virtual molecular orbitals.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.ip_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the IP-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.ea_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EA-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.ee_eom(**kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the EE-EOM object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.from_rebcc(rcc)
+
+
+ classmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise an UEBCC object from an REBCC object.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.init_space()
+
+
+
+
+
+
+
+
+
+
+Initialise the fermionic space.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.init_amps(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.init_lams(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Initialise the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.update_amps(eris=None, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.update_lams(eris=None, amplitudes=None, lambdas=None, lambdas_pert=None, perturbative=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the cluster lambda amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.make_rdm1_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the one-particle fermionic reduced density matrix :math:\langle i^+ j \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.make_rdm2_f(eris=None, amplitudes=None, lambdas=None, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the two-particle fermionic reduced density matrix :math:\langle i^+j^+lk \rangle.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.make_eb_coup_rdm(eris=None, amplitudes=None, lambdas=None, unshifted=True, hermitise=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Make the electron-boson coupling reduced density matrix.
+.. math:: + \langle b^+ i^+ j \rangle
+and
+.. math:: + \langle b i^+ j \rangle
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.energy_sum(*args, signs_dict=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a direct sum of energies.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.lambdas_to_vector(lambdas)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the lambda amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.vector_to_lambdas(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of lambda amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.get_mean_field_G()
+
+
+
+
+
+
+
+
+
+
+Get the mean-field boson non-conserving term.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 | |
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.get_fock()
+
+
+
+
+
+
+
+
+
+
+Get the Fock matrix.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 850 +851 +852 +853 +854 +855 +856 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.cc.uebcc.UEBCC.get_eris(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the electron repulsion integrals.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | ++ + | +
|---|
+ Source code in
+
+
+ Source code in ebcc/cc/uebcc.py
+ 858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/GCC2/index.html b/reference/codegen/GCC2/index.html
new file mode 100644
index 00000000..65dbc158
--- /dev/null
+++ b/reference/codegen/GCC2/index.html
@@ -0,0 +1,4866 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:50:05.342431 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:05.500662.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:07.704613.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:13.717326.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:14.148775.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:20.811122.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:24.502529.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp3 : array +tmp4 : array +tmp5 : array +tmp7 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:24.512259.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:28.432229.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp18 : array +tmp2 : array +tmp20 : array +tmp22 : array +tmp4 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:28.440402.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 +900 +901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 +912 +913 +914 +915 +916 +917 +918 +919 +920 +921 +922 +923 +924 +925 +926 +927 +928 +929 +930 +931 +932 +933 +934 +935 +936 +937 +938 +939 +940 +941 +942 +943 +944 +945 +946 +947 +948 +949 +950 +951 +952 +953 +954 +955 +956 +957 +958 +959 +960 +961 +962 +963 +964 +965 +966 +967 +968 +969 +970 +971 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ee_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:37.210046.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp10 : array +tmp12 : array +tmp17 : array +tmp18 : array +tmp2 : array +tmp22 : array +tmp23 : array +tmp26 : array +tmp30 : array +tmp31 : array +tmp33 : array +tmp36 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp44 : array +tmp46 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_matvec_ee(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:37.224185.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:42.593963.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp14 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp32 : array +tmp34 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:42.611286.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:48.225403.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp14 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:48.238722.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ee_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:57.920908.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp26 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp45 : array +tmp47 : array +tmp5 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC2.hbar_lmatvec_ee(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:57.942422.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC2.py
+ 1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 | |
+
+
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+
+
+
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+
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+
+
+
+
+
+
diff --git a/reference/codegen/GCC3/index.html b/reference/codegen/GCC3/index.html
new file mode 100644
index 00000000..c7fbc898
--- /dev/null
+++ b/reference/codegen/GCC3/index.html
@@ -0,0 +1,1135 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:17:13.999711 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC3.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:17:14.250252.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCC3.update_amps(f=None, t1=None, t2=None, t3=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:17:45.411100.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +t3 : array + T3 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals. +t3new : array + Updated T3 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCC3.py
+ 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/GCCD/index.html b/reference/codegen/GCCD/index.html
new file mode 100644
index 00000000..d025f0a0
--- /dev/null
+++ b/reference/codegen/GCCD/index.html
@@ -0,0 +1,3059 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:47:56.573852 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:47:56.615356.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:47:57.314283.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 +93 +94 +95 +96 +97 +98 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.update_lams(f=None, l2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:47:58.293374.
Parameters
+f : array + Fock matrix. +l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:47:58.384725.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:47:59.289207.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:01.551736.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp2 : array +tmp3 : array +tmp5 : array +tmp6 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:01.558066.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:03.893855.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp10 : array +tmp12 : array +tmp2 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:03.899541.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ee_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:09.986105.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp13 : array +tmp14 : array +tmp16 : array +tmp20 : array +tmp21 : array +tmp23 : array +tmp28 : array +tmp30 : array +tmp5 : array +tmp6 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_matvec_ee(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:09.995818.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:12.179555.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp2 : array +tmp3 : array +tmp4 : array +tmp5 : array +tmp6 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:12.185996.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:14.474460.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp11 : array +tmp2 : array +tmp3 : array +tmp4 : array +tmp5 : array +tmp6 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:14.480186.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 +912 +913 +914 +915 +916 +917 +918 +919 +920 +921 +922 +923 +924 +925 +926 +927 +928 +929 +930 +931 +932 +933 +934 +935 +936 +937 +938 +939 +940 +941 +942 +943 +944 +945 +946 +947 +948 +949 +950 +951 +952 +953 +954 +955 +956 +957 +958 +959 +960 +961 +962 +963 +964 +965 +966 +967 +968 +969 +970 +971 +972 +973 +974 +975 +976 +977 +978 +979 +980 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ee_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:18.827368.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp11 : array +tmp19 : array +tmp21 : array +tmp3 : array +tmp4 : array +tmp6 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCD.hbar_lmatvec_ee(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:18.836774.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCD.py
+ 1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 | |
+
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diff --git a/reference/codegen/GCCSD/index.html b/reference/codegen/GCCSD/index.html
new file mode 100644
index 00000000..a1dbaf41
--- /dev/null
+++ b/reference/codegen/GCCSD/index.html
@@ -0,0 +1,5531 @@
+
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+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-13T22:13:05.368573 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-44-generic +
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+ ebcc.codegen.GCCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:05.515420.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:09.825415.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:15.890862.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:16.273707.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:22.235969.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:29.633369.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp2 : array +tmp20 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp45 : array +tmp46 : array +tmp48 : array +tmp49 : array +tmp5 : array +tmp52 : array +tmp55 : array +tmp56 : array +tmp7 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:29.648997.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 +900 +901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 +912 +913 +914 +915 +916 +917 +918 +919 +920 +921 +922 +923 +924 +925 +926 +927 +928 +929 +930 +931 +932 +933 +934 +935 +936 +937 +938 +939 +940 +941 +942 +943 +944 +945 +946 +947 +948 +949 +950 +951 +952 +953 +954 +955 +956 +957 +958 +959 +960 +961 +962 +963 +964 +965 +966 +967 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:37.973150.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp23 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp30 : array +tmp32 : array +tmp34 : array +tmp37 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp44 : array +tmp47 : array +tmp50 : array +tmp56 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:37.985692.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ee_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:56.696839.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp10 : array +tmp101 : array +tmp105 : array +tmp106 : array +tmp12 : array +tmp17 : array +tmp18 : array +tmp2 : array +tmp22 : array +tmp23 : array +tmp26 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp37 : array +tmp4 : array +tmp40 : array +tmp48 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp54 : array +tmp55 : array +tmp57 : array +tmp6 : array +tmp62 : array +tmp64 : array +tmp7 : array +tmp70 : array +tmp71 : array +tmp74 : array +tmp75 : array +tmp77 : array +tmp80 : array +tmp81 : array +tmp87 : array +tmp88 : array +tmp9 : array +tmp93 : array +tmp94 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_matvec_ee(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:13:56.718457.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:02.729337.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp14 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp25 : array +tmp26 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp4 : array +tmp43 : array +tmp44 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:02.745023.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:09.386301.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp14 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp30 : array +tmp5 : array +tmp6 : array +tmp7 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:09.399012.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ee_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:20.353163.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp10 : array +tmp11 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp26 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp5 : array +tmp7 : array +tmp8 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSD.hbar_lmatvec_ee(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:14:20.373234.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSD.py
+ 2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 | |
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diff --git a/reference/codegen/GCCSDT/index.html b/reference/codegen/GCCSDT/index.html
new file mode 100644
index 00000000..589e7586
--- /dev/null
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diff --git a/reference/codegen/GCCSDTQ/index.html b/reference/codegen/GCCSDTQ/index.html
new file mode 100644
index 00000000..759252ea
--- /dev/null
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diff --git a/reference/codegen/GCCSD_SD_1_1/index.html b/reference/codegen/GCCSD_SD_1_1/index.html
new file mode 100644
index 00000000..efcc3856
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diff --git a/reference/codegen/GCCSD_SD_1_2/index.html b/reference/codegen/GCCSD_SD_1_2/index.html
new file mode 100644
index 00000000..3159d282
--- /dev/null
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diff --git a/reference/codegen/GCCSD_S_1_1/index.html b/reference/codegen/GCCSD_S_1_1/index.html
new file mode 100644
index 00000000..f4cd2adb
--- /dev/null
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diff --git a/reference/codegen/GCCSDwtwp/index.html b/reference/codegen/GCCSDwtwp/index.html
new file mode 100644
index 00000000..029f2936
--- /dev/null
+++ b/reference/codegen/GCCSDwtwp/index.html
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+
+
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+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-09-27T21:44:58.220797 +
- python version: 3.10.12 (main, Sep 11 2024, 15:47:36) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSDwtwp.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-09-27T21:44:58.384057.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSDwtwp.py
+ 20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GCCSDwtwp.update_amps(f=None, t1=None, t2=None, t3=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-09-27T21:45:33.101020.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +t3 : array + T3 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals. +t3new : array + Updated T3 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GCCSDwtwp.py
+ 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 | |
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diff --git a/reference/codegen/GCCSDxTx/index.html b/reference/codegen/GCCSDxTx/index.html
new file mode 100644
index 00000000..b005d9d0
--- /dev/null
+++ b/reference/codegen/GCCSDxTx/index.html
@@ -0,0 +1,222 @@
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diff --git a/reference/codegen/GMP2/index.html b/reference/codegen/GMP2/index.html
new file mode 100644
index 00000000..2a28dadc
--- /dev/null
+++ b/reference/codegen/GMP2/index.html
@@ -0,0 +1,1096 @@
+
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+
+
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T12:50:33.889738 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+ ebcc.codegen.GMP2.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:33.926346.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:34.001989.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:34.016048.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.hbar_matvec_ip_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:34.562235.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.hbar_matvec_ip(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:34.563471.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 | |
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+
+
+ ebcc.codegen.GMP2.hbar_matvec_ea_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:35.060732.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.hbar_matvec_ea(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:35.062043.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.hbar_matvec_ee_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:36.102028.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP2.hbar_matvec_ee(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:36.104342.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP2.py
+ 261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/GMP3/index.html b/reference/codegen/GMP3/index.html
new file mode 100644
index 00000000..098bad02
--- /dev/null
+++ b/reference/codegen/GMP3/index.html
@@ -0,0 +1,314 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:27:40.383646 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GMP3.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:27:40.838811.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GMP3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/GQCISD/index.html b/reference/codegen/GQCISD/index.html
new file mode 100644
index 00000000..c482f333
--- /dev/null
+++ b/reference/codegen/GQCISD/index.html
@@ -0,0 +1,511 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:55:20.532664 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GQCISD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:20.595081.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GQCISD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.GQCISD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:22.609007.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/GQCISD.py
+ 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/RCC2/index.html b/reference/codegen/RCC2/index.html
new file mode 100644
index 00000000..72bcd889
--- /dev/null
+++ b/reference/codegen/RCC2/index.html
@@ -0,0 +1,5222 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:49:57.047939 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:49:57.458527.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:00.941842.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:31.277195.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:32.245417.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:16.293684.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 619 + 620 + 621 + 622 + 623 + 624 + 625 + 626 + 627 + 628 + 629 + 630 + 631 + 632 + 633 + 634 + 635 + 636 + 637 + 638 + 639 + 640 + 641 + 642 + 643 + 644 + 645 + 646 + 647 + 648 + 649 + 650 + 651 + 652 + 653 + 654 + 655 + 656 + 657 + 658 + 659 + 660 + 661 + 662 + 663 + 664 + 665 + 666 + 667 + 668 + 669 + 670 + 671 + 672 + 673 + 674 + 675 + 676 + 677 + 678 + 679 + 680 + 681 + 682 + 683 + 684 + 685 + 686 + 687 + 688 + 689 + 690 + 691 + 692 + 693 + 694 + 695 + 696 + 697 + 698 + 699 + 700 + 701 + 702 + 703 + 704 + 705 + 706 + 707 + 708 + 709 + 710 + 711 + 712 + 713 + 714 + 715 + 716 + 717 + 718 + 719 + 720 + 721 + 722 + 723 + 724 + 725 + 726 + 727 + 728 + 729 + 730 + 731 + 732 + 733 + 734 + 735 + 736 + 737 + 738 + 739 + 740 + 741 + 742 + 743 + 744 + 745 + 746 + 747 + 748 + 749 + 750 + 751 + 752 + 753 + 754 + 755 + 756 + 757 + 758 + 759 + 760 + 761 + 762 + 763 + 764 + 765 + 766 + 767 + 768 + 769 + 770 + 771 + 772 + 773 + 774 + 775 + 776 + 777 + 778 + 779 + 780 + 781 + 782 + 783 + 784 + 785 + 786 + 787 + 788 + 789 + 790 + 791 + 792 + 793 + 794 + 795 + 796 + 797 + 798 + 799 + 800 + 801 + 802 + 803 + 804 + 805 + 806 + 807 + 808 + 809 + 810 + 811 + 812 + 813 + 814 + 815 + 816 + 817 + 818 + 819 + 820 + 821 + 822 + 823 + 824 + 825 + 826 + 827 + 828 + 829 + 830 + 831 + 832 + 833 + 834 + 835 + 836 + 837 + 838 + 839 + 840 + 841 + 842 + 843 + 844 + 845 + 846 + 847 + 848 + 849 + 850 + 851 + 852 + 853 + 854 + 855 + 856 + 857 + 858 + 859 + 860 + 861 + 862 + 863 + 864 + 865 + 866 + 867 + 868 + 869 + 870 + 871 + 872 + 873 + 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:23.792538.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp12 : array +tmp14 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp21 : array +tmp25 : array +tmp26 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp42 : array +tmp43 : array +tmp45 : array +tmp5 : array +tmp51 : array +tmp52 : array +tmp53 : array +tmp54 : array +tmp6 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:23.808072.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:31.842244.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp14 : array +tmp16 : array +tmp22 : array +tmp25 : array +tmp26 : array +tmp3 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp36 : array +tmp37 : array +tmp39 : array +tmp41 : array +tmp42 : array +tmp43 : array +tmp44 : array +tmp46 : array +tmp47 : array +tmp48 : array +tmp49 : array +tmp5 : array +tmp50 : array +tmp53 : array +tmp54 : array +tmp55 : array +tmp6 : array +tmp7 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:31.857579.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:58.799670.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp100 : array +tmp103 : array +tmp104 : array +tmp108 : array +tmp111 : array +tmp112 : array +tmp114 : array +tmp115 : array +tmp12 : array +tmp129 : array +tmp13 : array +tmp131 : array +tmp14 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp24 : array +tmp26 : array +tmp29 : array +tmp3 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp41 : array +tmp44 : array +tmp48 : array +tmp49 : array +tmp51 : array +tmp54 : array +tmp57 : array +tmp6 : array +tmp60 : array +tmp63 : array +tmp66 : array +tmp69 : array +tmp70 : array +tmp72 : array +tmp73 : array +tmp75 : array +tmp78 : array +tmp81 : array +tmp82 : array +tmp85 : array +tmp86 : array +tmp87 : array +tmp88 : array +tmp9 : array +tmp91 : array +tmp92 : array +tmp94 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:58.827598.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:52:29.113031.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp103 : array +tmp106 : array +tmp107 : array +tmp109 : array +tmp11 : array +tmp111 : array +tmp113 : array +tmp14 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp24 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp34 : array +tmp37 : array +tmp4 : array +tmp40 : array +tmp43 : array +tmp46 : array +tmp48 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp62 : array +tmp69 : array +tmp70 : array +tmp73 : array +tmp76 : array +tmp79 : array +tmp80 : array +tmp83 : array +tmp84 : array +tmp87 : array +tmp88 : array +tmp90 : array +tmp92 : array +tmp96 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC2.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:52:29.137422.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC2.py
+ 2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/RCC3/index.html b/reference/codegen/RCC3/index.html
new file mode 100644
index 00000000..348db2e0
--- /dev/null
+++ b/reference/codegen/RCC3/index.html
@@ -0,0 +1,1413 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:12:49.167824 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC3.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:12:49.868579.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCC3.update_amps(f=None, t1=None, t2=None, t3=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:13:42.242343.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +t3 : array + T3 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals. +t3new : array + Updated T3 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCC3.py
+ 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 | |
+
+
+
+
+
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+
+
diff --git a/reference/codegen/RCCD/index.html b/reference/codegen/RCCD/index.html
new file mode 100644
index 00000000..00812ef9
--- /dev/null
+++ b/reference/codegen/RCCD/index.html
@@ -0,0 +1,2885 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:48:06.061718 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:06.214643.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:08.356370.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.update_lams(f=None, l2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:11.877391.
Parameters
+f : array + Fock matrix. +l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:12.171694.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:22.905206.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_matvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:28.097116.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp14 : array +tmp15 : array +tmp17 : array +tmp18 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp24 : array +tmp26 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp30 : array +tmp32 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp6 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_matvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:28.108116.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_matvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:33.396193.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp11 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp24 : array +tmp26 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp30 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp37 : array +tmp38 : array +tmp4 : array +tmp6 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_matvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:33.407127.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_lmatvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:41.161446.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp12 : array +tmp15 : array +tmp18 : array +tmp19 : array +tmp21 : array +tmp22 : array +tmp24 : array +tmp27 : array +tmp3 : array +tmp30 : array +tmp33 : array +tmp34 : array +tmp36 : array +tmp37 : array +tmp49 : array +tmp51 : array +tmp53 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:41.173351.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 +900 +901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 +912 +913 +914 +915 +916 +917 +918 +919 +920 +921 +922 +923 +924 +925 +926 +927 +928 +929 +930 +931 +932 +933 +934 +935 +936 +937 +938 +939 +940 +941 +942 +943 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_lmatvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:49.340062.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp11 : array +tmp13 : array +tmp16 : array +tmp19 : array +tmp22 : array +tmp25 : array +tmp28 : array +tmp30 : array +tmp33 : array +tmp35 : array +tmp37 : array +tmp39 : array +tmp41 : array +tmp42 : array +tmp44 : array +tmp45 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:49.350979.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCD.py
+ 1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/RCCSD/index.html b/reference/codegen/RCCSD/index.html
new file mode 100644
index 00000000..b15b9cf3
--- /dev/null
+++ b/reference/codegen/RCCSD/index.html
@@ -0,0 +1,6149 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-12T21:47:27.290624 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-44-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:47:27.699385.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:47:37.482866.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:48:12.348836.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:48:13.302081.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:48:56.527230.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 760 + 761 + 762 + 763 + 764 + 765 + 766 + 767 + 768 + 769 + 770 + 771 + 772 + 773 + 774 + 775 + 776 + 777 + 778 + 779 + 780 + 781 + 782 + 783 + 784 + 785 + 786 + 787 + 788 + 789 + 790 + 791 + 792 + 793 + 794 + 795 + 796 + 797 + 798 + 799 + 800 + 801 + 802 + 803 + 804 + 805 + 806 + 807 + 808 + 809 + 810 + 811 + 812 + 813 + 814 + 815 + 816 + 817 + 818 + 819 + 820 + 821 + 822 + 823 + 824 + 825 + 826 + 827 + 828 + 829 + 830 + 831 + 832 + 833 + 834 + 835 + 836 + 837 + 838 + 839 + 840 + 841 + 842 + 843 + 844 + 845 + 846 + 847 + 848 + 849 + 850 + 851 + 852 + 853 + 854 + 855 + 856 + 857 + 858 + 859 + 860 + 861 + 862 + 863 + 864 + 865 + 866 + 867 + 868 + 869 + 870 + 871 + 872 + 873 + 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:13.553236.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp100 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp108 : array +tmp109 : array +tmp12 : array +tmp14 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp21 : array +tmp22 : array +tmp23 : array +tmp25 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp30 : array +tmp34 : array +tmp35 : array +tmp36 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp42 : array +tmp45 : array +tmp46 : array +tmp48 : array +tmp49 : array +tmp5 : array +tmp50 : array +tmp51 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp58 : array +tmp6 : array +tmp60 : array +tmp64 : array +tmp65 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp75 : array +tmp76 : array +tmp77 : array +tmp78 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp86 : array +tmp87 : array +tmp88 : array +tmp89 : array +tmp9 : array +tmp90 : array +tmp92 : array +tmp93 : array +tmp94 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:13.585556.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:31.771471.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp102 : array +tmp103 : array +tmp104 : array +tmp106 : array +tmp107 : array +tmp108 : array +tmp109 : array +tmp14 : array +tmp16 : array +tmp25 : array +tmp28 : array +tmp3 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp36 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp56 : array +tmp58 : array +tmp6 : array +tmp60 : array +tmp61 : array +tmp63 : array +tmp64 : array +tmp66 : array +tmp67 : array +tmp7 : array +tmp72 : array +tmp73 : array +tmp74 : array +tmp75 : array +tmp76 : array +tmp81 : array +tmp82 : array +tmp83 : array +tmp88 : array +tmp89 : array +tmp90 : array +tmp91 : array +tmp93 : array +tmp94 : array +tmp97 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:31.797281.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:21:23.772354.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp100 : array +tmp103 : array +tmp104 : array +tmp107 : array +tmp108 : array +tmp112 : array +tmp113 : array +tmp114 : array +tmp116 : array +tmp117 : array +tmp12 : array +tmp13 : array +tmp134 : array +tmp136 : array +tmp14 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp21 : array +tmp22 : array +tmp24 : array +tmp26 : array +tmp29 : array +tmp3 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp41 : array +tmp44 : array +tmp47 : array +tmp48 : array +tmp49 : array +tmp51 : array +tmp54 : array +tmp57 : array +tmp6 : array +tmp60 : array +tmp63 : array +tmp66 : array +tmp69 : array +tmp70 : array +tmp72 : array +tmp73 : array +tmp75 : array +tmp78 : array +tmp81 : array +tmp82 : array +tmp85 : array +tmp86 : array +tmp87 : array +tmp88 : array +tmp9 : array +tmp90 : array +tmp91 : array +tmp92 : array +tmp93 : array +tmp94 : array +tmp97 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:21:23.798456.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:21:55.505232.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp103 : array +tmp106 : array +tmp107 : array +tmp109 : array +tmp11 : array +tmp110 : array +tmp111 : array +tmp112 : array +tmp113 : array +tmp14 : array +tmp16 : array +tmp17 : array +tmp19 : array +tmp2 : array +tmp24 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp34 : array +tmp37 : array +tmp4 : array +tmp40 : array +tmp43 : array +tmp46 : array +tmp48 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp62 : array +tmp69 : array +tmp70 : array +tmp73 : array +tmp76 : array +tmp79 : array +tmp80 : array +tmp83 : array +tmp84 : array +tmp87 : array +tmp88 : array +tmp90 : array +tmp92 : array +tmp95 : array +tmp96 : array +tmp97 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
+ 2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RCCSD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:21:55.528470.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSD.py
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diff --git a/reference/codegen/RCCSDT/index.html b/reference/codegen/RCCSDT/index.html
new file mode 100644
index 00000000..40ac6f4f
--- /dev/null
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diff --git a/reference/codegen/RCCSD_SD_1_1/index.html b/reference/codegen/RCCSD_SD_1_1/index.html
new file mode 100644
index 00000000..f9715bfb
--- /dev/null
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diff --git a/reference/codegen/RCCSD_SD_1_2/index.html b/reference/codegen/RCCSD_SD_1_2/index.html
new file mode 100644
index 00000000..85c01262
--- /dev/null
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diff --git a/reference/codegen/RCCSD_S_1_1/index.html b/reference/codegen/RCCSD_S_1_1/index.html
new file mode 100644
index 00000000..07a7e6be
--- /dev/null
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diff --git a/reference/codegen/RCCSDwtwp/index.html b/reference/codegen/RCCSDwtwp/index.html
new file mode 100644
index 00000000..07e70697
--- /dev/null
+++ b/reference/codegen/RCCSDwtwp/index.html
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+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-09-27T21:44:54.649193 +
- python version: 3.10.12 (main, Sep 11 2024, 15:47:36) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
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+
+
+
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+
+
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+
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+
+
+ ebcc.codegen.RCCSDwtwp.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-09-27T21:44:55.123874.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSDwtwp.py
+ 20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 | |
+
+
+
+
+
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+
+
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+
+
+ ebcc.codegen.RCCSDwtwp.update_amps(f=None, t1=None, t2=None, t3=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-09-27T21:46:20.711211.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +t3 : array + T3 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals. +t3new : array + Updated T3 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RCCSDwtwp.py
+ 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 149 + 150 + 151 + 152 + 153 + 154 + 155 + 156 + 157 + 158 + 159 + 160 + 161 + 162 + 163 + 164 + 165 + 166 + 167 + 168 + 169 + 170 + 171 + 172 + 173 + 174 + 175 + 176 + 177 + 178 + 179 + 180 + 181 + 182 + 183 + 184 + 185 + 186 + 187 + 188 + 189 + 190 + 191 + 192 + 193 + 194 + 195 + 196 + 197 + 198 + 199 + 200 + 201 + 202 + 203 + 204 + 205 + 206 + 207 + 208 + 209 + 210 + 211 + 212 + 213 + 214 + 215 + 216 + 217 + 218 + 219 + 220 + 221 + 222 + 223 + 224 + 225 + 226 + 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diff --git a/reference/codegen/RCCSDxTx/index.html b/reference/codegen/RCCSDxTx/index.html
new file mode 100644
index 00000000..5a241916
--- /dev/null
+++ b/reference/codegen/RCCSDxTx/index.html
@@ -0,0 +1,222 @@
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diff --git a/reference/codegen/RDCD/index.html b/reference/codegen/RDCD/index.html
new file mode 100644
index 00000000..af52593a
--- /dev/null
+++ b/reference/codegen/RDCD/index.html
@@ -0,0 +1,485 @@
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:08:28.706685 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+ ebcc.codegen.RDCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:28.967393.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:32.124627.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDCD.py
+ 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 | |
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diff --git a/reference/codegen/RDCSD/index.html b/reference/codegen/RDCSD/index.html
new file mode 100644
index 00000000..60e7ce18
--- /dev/null
+++ b/reference/codegen/RDCSD/index.html
@@ -0,0 +1,859 @@
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+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:09:18.261917 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:09:18.961180.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:09:35.127762.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDCSD.py
+ 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 | |
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diff --git a/reference/codegen/RDFCC2/index.html b/reference/codegen/RDFCC2/index.html
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+++ b/reference/codegen/RDFCC2/index.html
@@ -0,0 +1,5449 @@
+
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+
+
+
+
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:51:00.656404 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:01.367736.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:07.385895.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:53.767891.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:54.851120.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:44.154282.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 635 + 636 + 637 + 638 + 639 + 640 + 641 + 642 + 643 + 644 + 645 + 646 + 647 + 648 + 649 + 650 + 651 + 652 + 653 + 654 + 655 + 656 + 657 + 658 + 659 + 660 + 661 + 662 + 663 + 664 + 665 + 666 + 667 + 668 + 669 + 670 + 671 + 672 + 673 + 674 + 675 + 676 + 677 + 678 + 679 + 680 + 681 + 682 + 683 + 684 + 685 + 686 + 687 + 688 + 689 + 690 + 691 + 692 + 693 + 694 + 695 + 696 + 697 + 698 + 699 + 700 + 701 + 702 + 703 + 704 + 705 + 706 + 707 + 708 + 709 + 710 + 711 + 712 + 713 + 714 + 715 + 716 + 717 + 718 + 719 + 720 + 721 + 722 + 723 + 724 + 725 + 726 + 727 + 728 + 729 + 730 + 731 + 732 + 733 + 734 + 735 + 736 + 737 + 738 + 739 + 740 + 741 + 742 + 743 + 744 + 745 + 746 + 747 + 748 + 749 + 750 + 751 + 752 + 753 + 754 + 755 + 756 + 757 + 758 + 759 + 760 + 761 + 762 + 763 + 764 + 765 + 766 + 767 + 768 + 769 + 770 + 771 + 772 + 773 + 774 + 775 + 776 + 777 + 778 + 779 + 780 + 781 + 782 + 783 + 784 + 785 + 786 + 787 + 788 + 789 + 790 + 791 + 792 + 793 + 794 + 795 + 796 + 797 + 798 + 799 + 800 + 801 + 802 + 803 + 804 + 805 + 806 + 807 + 808 + 809 + 810 + 811 + 812 + 813 + 814 + 815 + 816 + 817 + 818 + 819 + 820 + 821 + 822 + 823 + 824 + 825 + 826 + 827 + 828 + 829 + 830 + 831 + 832 + 833 + 834 + 835 + 836 + 837 + 838 + 839 + 840 + 841 + 842 + 843 + 844 + 845 + 846 + 847 + 848 + 849 + 850 + 851 + 852 + 853 + 854 + 855 + 856 + 857 + 858 + 859 + 860 + 861 + 862 + 863 + 864 + 865 + 866 + 867 + 868 + 869 + 870 + 871 + 872 + 873 + 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:56.787833.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp11 : array +tmp14 : array +tmp17 : array +tmp18 : array +tmp20 : array +tmp21 : array +tmp23 : array +tmp24 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp38 : array +tmp39 : array +tmp40 : array +tmp42 : array +tmp43 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp5 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp58 : array +tmp60 : array +tmp66 : array +tmp67 : array +tmp68 : array +tmp69 : array +tmp7 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:56.809237.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:08.828936.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp12 : array +tmp15 : array +tmp20 : array +tmp21 : array +tmp23 : array +tmp24 : array +tmp33 : array +tmp36 : array +tmp37 : array +tmp39 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp50 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp58 : array +tmp60 : array +tmp61 : array +tmp62 : array +tmp64 : array +tmp65 : array +tmp68 : array +tmp8 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:08.849462.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:55.872998.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp106 : array +tmp107 : array +tmp109 : array +tmp111 : array +tmp115 : array +tmp117 : array +tmp120 : array +tmp123 : array +tmp125 : array +tmp128 : array +tmp130 : array +tmp134 : array +tmp139 : array +tmp14 : array +tmp141 : array +tmp142 : array +tmp16 : array +tmp161 : array +tmp163 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp22 : array +tmp26 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp41 : array +tmp44 : array +tmp46 : array +tmp48 : array +tmp50 : array +tmp52 : array +tmp55 : array +tmp59 : array +tmp6 : array +tmp63 : array +tmp65 : array +tmp68 : array +tmp71 : array +tmp74 : array +tmp77 : array +tmp80 : array +tmp83 : array +tmp86 : array +tmp88 : array +tmp9 : array +tmp91 : array +tmp93 : array +tmp95 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:55.905303.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:43.896678.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp102 : array +tmp105 : array +tmp107 : array +tmp11 : array +tmp111 : array +tmp114 : array +tmp12 : array +tmp120 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp130 : array +tmp133 : array +tmp152 : array +tmp16 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp23 : array +tmp25 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp34 : array +tmp35 : array +tmp37 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp44 : array +tmp47 : array +tmp50 : array +tmp53 : array +tmp56 : array +tmp58 : array +tmp61 : array +tmp63 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp72 : array +tmp75 : array +tmp82 : array +tmp83 : array +tmp86 : array +tmp89 : array +tmp92 : array +tmp93 : array +tmp96 : array +tmp97 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCC2.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:43.926697.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCC2.py
+ 2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 | |
+
+
+
+
+
+
+
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+
+
+
+
+
+
+
diff --git a/reference/codegen/RDFCCD/index.html b/reference/codegen/RDFCCD/index.html
new file mode 100644
index 00000000..21600397
--- /dev/null
+++ b/reference/codegen/RDFCCD/index.html
@@ -0,0 +1,3095 @@
+
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+
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+
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+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:50:55.777047 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:50:56.138015.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:50:59.543398.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.update_lams(f=None, l2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:04.804985.
Parameters
+f : array + Fock matrix. +l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:05.152915.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:17.247154.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_matvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:25.930675.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp13 : array +tmp15 : array +tmp16 : array +tmp18 : array +tmp23 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp32 : array +tmp37 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp43 : array +tmp49 : array +tmp50 : array +tmp6 : array +tmp7 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_matvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:25.944875.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_matvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:34.550320.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp12 : array +tmp15 : array +tmp16 : array +tmp18 : array +tmp20 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp31 : array +tmp32 : array +tmp34 : array +tmp36 : array +tmp37 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp44 : array +tmp49 : array +tmp50 : array +tmp6 : array +tmp7 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_matvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:34.563532.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_lmatvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:47.677341.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp12 : array +tmp13 : array +tmp15 : array +tmp18 : array +tmp21 : array +tmp23 : array +tmp25 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp32 : array +tmp36 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp45 : array +tmp59 : array +tmp6 : array +tmp63 : array +tmp65 : array +tmp67 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 +900 +901 +902 +903 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:47.691377.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_lmatvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:01.162423.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp11 : array +tmp13 : array +tmp14 : array +tmp17 : array +tmp20 : array +tmp23 : array +tmp26 : array +tmp29 : array +tmp32 : array +tmp34 : array +tmp37 : array +tmp39 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp49 : array +tmp50 : array +tmp51 : array +tmp61 : array +tmp7 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:01.175852.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCD.py
+ 1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 | |
+
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+
+
diff --git a/reference/codegen/RDFCCSD/index.html b/reference/codegen/RDFCCSD/index.html
new file mode 100644
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--- /dev/null
+++ b/reference/codegen/RDFCCSD/index.html
@@ -0,0 +1,6643 @@
+
+
+
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+
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+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:38:58.563290 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:38:59.248126.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:39:22.426740.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:40:09.667316.
Parameters
+f : array + Fock matrix. +l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+l1new : array + Updated L1 residuals. +l2new : array + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:40:10.659550.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:40:56.960489.
Parameters
+l1 : array + L1 amplitudes. +l2 : array + L2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 824 + 825 + 826 + 827 + 828 + 829 + 830 + 831 + 832 + 833 + 834 + 835 + 836 + 837 + 838 + 839 + 840 + 841 + 842 + 843 + 844 + 845 + 846 + 847 + 848 + 849 + 850 + 851 + 852 + 853 + 854 + 855 + 856 + 857 + 858 + 859 + 860 + 861 + 862 + 863 + 864 + 865 + 866 + 867 + 868 + 869 + 870 + 871 + 872 + 873 + 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:23.218309.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp103 : array +tmp105 : array +tmp106 : array +tmp107 : array +tmp108 : array +tmp109 : array +tmp11 : array +tmp110 : array +tmp112 : array +tmp113 : array +tmp114 : array +tmp118 : array +tmp119 : array +tmp120 : array +tmp121 : array +tmp122 : array +tmp123 : array +tmp129 : array +tmp130 : array +tmp14 : array +tmp17 : array +tmp18 : array +tmp20 : array +tmp21 : array +tmp23 : array +tmp24 : array +tmp29 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp37 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp42 : array +tmp43 : array +tmp44 : array +tmp48 : array +tmp5 : array +tmp50 : array +tmp51 : array +tmp52 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp62 : array +tmp63 : array +tmp65 : array +tmp66 : array +tmp67 : array +tmp7 : array +tmp72 : array +tmp73 : array +tmp74 : array +tmp75 : array +tmp76 : array +tmp78 : array +tmp84 : array +tmp85 : array +tmp86 : array +tmp87 : array +tmp89 : array +tmp9 : array +tmp95 : array +tmp96 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:23.251729.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:51.041773.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp101 : array +tmp102 : array +tmp108 : array +tmp109 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp114 : array +tmp117 : array +tmp119 : array +tmp12 : array +tmp120 : array +tmp123 : array +tmp128 : array +tmp129 : array +tmp130 : array +tmp131 : array +tmp132 : array +tmp136 : array +tmp15 : array +tmp20 : array +tmp21 : array +tmp23 : array +tmp24 : array +tmp36 : array +tmp39 : array +tmp44 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp62 : array +tmp63 : array +tmp64 : array +tmp66 : array +tmp68 : array +tmp7 : array +tmp70 : array +tmp71 : array +tmp72 : array +tmp74 : array +tmp76 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp80 : array +tmp81 : array +tmp83 : array +tmp84 : array +tmp89 : array +tmp9 : array +tmp91 : array +tmp92 : array +tmp93 : array +tmp94 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:51.070740.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:42:40.849744.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp0 : array +tmp1 : array +tmp10 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp106 : array +tmp107 : array +tmp109 : array +tmp111 : array +tmp114 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp120 : array +tmp123 : array +tmp125 : array +tmp128 : array +tmp13 : array +tmp130 : array +tmp133 : array +tmp134 : array +tmp139 : array +tmp14 : array +tmp145 : array +tmp149 : array +tmp150 : array +tmp16 : array +tmp177 : array +tmp178 : array +tmp18 : array +tmp180 : array +tmp19 : array +tmp2 : array +tmp22 : array +tmp25 : array +tmp26 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp41 : array +tmp44 : array +tmp46 : array +tmp48 : array +tmp50 : array +tmp52 : array +tmp55 : array +tmp59 : array +tmp6 : array +tmp62 : array +tmp63 : array +tmp65 : array +tmp68 : array +tmp71 : array +tmp74 : array +tmp77 : array +tmp80 : array +tmp83 : array +tmp86 : array +tmp88 : array +tmp9 : array +tmp91 : array +tmp93 : array +tmp95 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:42:40.883173.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:43:33.080354.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp102 : array +tmp105 : array +tmp107 : array +tmp11 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp114 : array +tmp12 : array +tmp120 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp129 : array +tmp130 : array +tmp132 : array +tmp133 : array +tmp16 : array +tmp163 : array +tmp18 : array +tmp19 : array +tmp2 : array +tmp20 : array +tmp23 : array +tmp25 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp34 : array +tmp35 : array +tmp37 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp44 : array +tmp47 : array +tmp50 : array +tmp53 : array +tmp56 : array +tmp58 : array +tmp61 : array +tmp63 : array +tmp65 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp72 : array +tmp75 : array +tmp82 : array +tmp83 : array +tmp86 : array +tmp89 : array +tmp92 : array +tmp93 : array +tmp96 : array +tmp97 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFCCSD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:43:33.109313.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFCCSD.py
+ 2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 +2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 | |
+
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+
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+
diff --git a/reference/codegen/RDFDCD/index.html b/reference/codegen/RDFDCD/index.html
new file mode 100644
index 00000000..46887676
--- /dev/null
+++ b/reference/codegen/RDFDCD/index.html
@@ -0,0 +1,509 @@
+
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+
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+
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:08:51.581015 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFDCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:52.136786.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFDCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFDCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:56.535754.
Parameters
+f : array + Fock matrix. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFDCD.py
+ 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 | |
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diff --git a/reference/codegen/RDFDCSD/index.html b/reference/codegen/RDFDCSD/index.html
new file mode 100644
index 00000000..5cdad78b
--- /dev/null
+++ b/reference/codegen/RDFDCSD/index.html
@@ -0,0 +1,917 @@
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:10:45.485014 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFDCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:10:46.620368.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFDCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFDCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:11:18.171443.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFDCSD.py
+ 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 | |
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diff --git a/reference/codegen/RDFQCISD/index.html b/reference/codegen/RDFQCISD/index.html
new file mode 100644
index 00000000..d093e0f0
--- /dev/null
+++ b/reference/codegen/RDFQCISD/index.html
@@ -0,0 +1,635 @@
+
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+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:55:24.075107 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFQCISD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:24.637097.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFQCISD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RDFQCISD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:33.663301.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RDFQCISD.py
+ 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 | |
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diff --git a/reference/codegen/RMP2/index.html b/reference/codegen/RMP2/index.html
new file mode 100644
index 00000000..9d5a514a
--- /dev/null
+++ b/reference/codegen/RMP2/index.html
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+
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+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T12:50:58.144612 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:58.281515.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:58.578008.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm1 : array + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:58.678943.
Parameters
+l2 : array + L2 amplitudes. +t2 : array + T2 amplitudes.
+Returns
+rdm2 : array + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.hbar_matvec_ip_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:59.753743.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp2 : array +tmp4 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.hbar_matvec_ip(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:59.755599.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.hbar_matvec_ea_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:51:00.870587.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+tmp2 : array +tmp4 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RMP2.hbar_matvec_ea(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:51:00.872408.
Parameters
+f : array + Fock matrix. +r1 : array + R1 amplitudes. +r2 : array + R2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+r1new : array + Updated R1 residuals. +r2new : array + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP2.py
+ 218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 | |
+
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+
diff --git a/reference/codegen/RMP3/index.html b/reference/codegen/RMP3/index.html
new file mode 100644
index 00000000..4fadbe4f
--- /dev/null
+++ b/reference/codegen/RMP3/index.html
@@ -0,0 +1,350 @@
+
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+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:27:26.366216 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+ ebcc.codegen.RMP3.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:27:30.414237.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RMP3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 | |
+
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diff --git a/reference/codegen/RQCISD/index.html b/reference/codegen/RQCISD/index.html
new file mode 100644
index 00000000..3c3c60bb
--- /dev/null
+++ b/reference/codegen/RQCISD/index.html
@@ -0,0 +1,591 @@
+
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+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:54:52.369137 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RQCISD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:54:52.627478.
Parameters
+t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RQCISD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.RQCISD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:54:58.365637.
Parameters
+f : array + Fock matrix. +t1 : array + T1 amplitudes. +t2 : array + T2 amplitudes. +v : array + Electron repulsion integrals.
+Returns
+t1new : array + Updated T1 residuals. +t2new : array + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/RQCISD.py
+ 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 | |
+
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diff --git a/reference/codegen/UCC2/index.html b/reference/codegen/UCC2/index.html
new file mode 100644
index 00000000..0765828e
--- /dev/null
+++ b/reference/codegen/UCC2/index.html
@@ -0,0 +1,11615 @@
+
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+
+
+
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+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:50:02.565209 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:03.323312.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:13.269602.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:15.236533.
Parameters
+f : Namespace of arrays + Fock matrix. +l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l1new : Namespace of arrays + Updated L1 residuals. +l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 404 + 405 + 406 + 407 + 408 + 409 + 410 + 411 + 412 + 413 + 414 + 415 + 416 + 417 + 418 + 419 + 420 + 421 + 422 + 423 + 424 + 425 + 426 + 427 + 428 + 429 + 430 + 431 + 432 + 433 + 434 + 435 + 436 + 437 + 438 + 439 + 440 + 441 + 442 + 443 + 444 + 445 + 446 + 447 + 448 + 449 + 450 + 451 + 452 + 453 + 454 + 455 + 456 + 457 + 458 + 459 + 460 + 461 + 462 + 463 + 464 + 465 + 466 + 467 + 468 + 469 + 470 + 471 + 472 + 473 + 474 + 475 + 476 + 477 + 478 + 479 + 480 + 481 + 482 + 483 + 484 + 485 + 486 + 487 + 488 + 489 + 490 + 491 + 492 + 493 + 494 + 495 + 496 + 497 + 498 + 499 + 500 + 501 + 502 + 503 + 504 + 505 + 506 + 507 + 508 + 509 + 510 + 511 + 512 + 513 + 514 + 515 + 516 + 517 + 518 + 519 + 520 + 521 + 522 + 523 + 524 + 525 + 526 + 527 + 528 + 529 + 530 + 531 + 532 + 533 + 534 + 535 + 536 + 537 + 538 + 539 + 540 + 541 + 542 + 543 + 544 + 545 + 546 + 547 + 548 + 549 + 550 + 551 + 552 + 553 + 554 + 555 + 556 + 557 + 558 + 559 + 560 + 561 + 562 + 563 + 564 + 565 + 566 + 567 + 568 + 569 + 570 + 571 + 572 + 573 + 574 + 575 + 576 + 577 + 578 + 579 + 580 + 581 + 582 + 583 + 584 + 585 + 586 + 587 + 588 + 589 + 590 + 591 + 592 + 593 + 594 + 595 + 596 + 597 + 598 + 599 + 600 + 601 + 602 + 603 + 604 + 605 + 606 + 607 + 608 + 609 + 610 + 611 + 612 + 613 + 614 + 615 + 616 + 617 + 618 + 619 + 620 + 621 + 622 + 623 + 624 + 625 + 626 + 627 + 628 + 629 + 630 + 631 + 632 + 633 + 634 + 635 + 636 + 637 + 638 + 639 + 640 + 641 + 642 + 643 + 644 + 645 + 646 + 647 + 648 + 649 + 650 + 651 + 652 + 653 + 654 + 655 + 656 + 657 + 658 + 659 + 660 + 661 + 662 + 663 + 664 + 665 + 666 + 667 + 668 + 669 + 670 + 671 + 672 + 673 + 674 + 675 + 676 + 677 + 678 + 679 + 680 + 681 + 682 + 683 + 684 + 685 + 686 + 687 + 688 + 689 + 690 + 691 + 692 + 693 + 694 + 695 + 696 + 697 + 698 + 699 + 700 + 701 + 702 + 703 + 704 + 705 + 706 + 707 + 708 + 709 + 710 + 711 + 712 + 713 + 714 + 715 + 716 + 717 + 718 + 719 + 720 + 721 + 722 + 723 + 724 + 725 + 726 + 727 + 728 + 729 + 730 + 731 + 732 + 733 + 734 + 735 + 736 + 737 + 738 + 739 + 740 + 741 + 742 + 743 + 744 + 745 + 746 + 747 + 748 + 749 + 750 + 751 + 752 + 753 + 754 + 755 + 756 + 757 + 758 + 759 + 760 + 761 + 762 + 763 + 764 + 765 + 766 + 767 + 768 + 769 + 770 + 771 + 772 + 773 + 774 + 775 + 776 + 777 + 778 + 779 + 780 + 781 + 782 + 783 + 784 + 785 + 786 + 787 + 788 + 789 + 790 + 791 + 792 + 793 + 794 + 795 + 796 + 797 + 798 + 799 + 800 + 801 + 802 + 803 + 804 + 805 + 806 + 807 + 808 + 809 + 810 + 811 + 812 + 813 + 814 + 815 + 816 + 817 + 818 + 819 + 820 + 821 + 822 + 823 + 824 + 825 + 826 + 827 + 828 + 829 + 830 + 831 + 832 + 833 + 834 + 835 + 836 + 837 + 838 + 839 + 840 + 841 + 842 + 843 + 844 + 845 + 846 + 847 + 848 + 849 + 850 + 851 + 852 + 853 + 854 + 855 + 856 + 857 + 858 + 859 + 860 + 861 + 862 + 863 + 864 + 865 + 866 + 867 + 868 + 869 + 870 + 871 + 872 + 873 + 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:17.130250.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:51:54.110008.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:52:35.145902.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp102 : array +tmp104 : array +tmp107 : array +tmp108 : array +tmp109 : array +tmp11 : array +tmp117 : array +tmp118 : array +tmp12 : array +tmp121 : array +tmp13 : array +tmp131 : array +tmp134 : array +tmp135 : array +tmp137 : array +tmp138 : array +tmp139 : array +tmp141 : array +tmp143 : array +tmp145 : array +tmp147 : array +tmp149 : array +tmp15 : array +tmp151 : array +tmp152 : array +tmp154 : array +tmp155 : array +tmp156 : array +tmp157 : array +tmp158 : array +tmp16 : array +tmp160 : array +tmp162 : array +tmp165 : array +tmp166 : array +tmp167 : array +tmp170 : array +tmp176 : array +tmp178 : array +tmp18 : array +tmp184 : array +tmp186 : array +tmp188 : array +tmp198 : array +tmp20 : array +tmp22 : array +tmp24 : array +tmp25 : array +tmp26 : array +tmp28 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp41 : array +tmp43 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp52 : array +tmp53 : array +tmp54 : array +tmp56 : array +tmp59 : array +tmp6 : array +tmp62 : array +tmp63 : array +tmp65 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp73 : array +tmp75 : array +tmp77 : array +tmp79 : array +tmp81 : array +tmp83 : array +tmp85 : array +tmp87 : array +tmp89 : array +tmp9 : array +tmp96 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:52:35.199000.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 +2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:53:15.241280.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp101 : array +tmp104 : array +tmp105 : array +tmp11 : array +tmp115 : array +tmp116 : array +tmp117 : array +tmp12 : array +tmp128 : array +tmp13 : array +tmp131 : array +tmp132 : array +tmp138 : array +tmp139 : array +tmp141 : array +tmp142 : array +tmp143 : array +tmp145 : array +tmp147 : array +tmp148 : array +tmp149 : array +tmp15 : array +tmp150 : array +tmp152 : array +tmp153 : array +tmp154 : array +tmp155 : array +tmp156 : array +tmp160 : array +tmp162 : array +tmp164 : array +tmp166 : array +tmp168 : array +tmp170 : array +tmp176 : array +tmp178 : array +tmp180 : array +tmp193 : array +tmp20 : array +tmp22 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp4 : array +tmp41 : array +tmp43 : array +tmp5 : array +tmp50 : array +tmp51 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp6 : array +tmp63 : array +tmp65 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp73 : array +tmp76 : array +tmp79 : array +tmp80 : array +tmp81 : array +tmp88 : array +tmp89 : array +tmp9 : array +tmp91 : array +tmp93 : array +tmp94 : array +tmp95 : array +tmp97 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 +2884 +2885 +2886 +2887 +2888 +2889 +2890 +2891 +2892 +2893 +2894 +2895 +2896 +2897 +2898 +2899 +2900 +2901 +2902 +2903 +2904 +2905 +2906 +2907 +2908 +2909 +2910 +2911 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:53:15.287398.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 2913 +2914 +2915 +2916 +2917 +2918 +2919 +2920 +2921 +2922 +2923 +2924 +2925 +2926 +2927 +2928 +2929 +2930 +2931 +2932 +2933 +2934 +2935 +2936 +2937 +2938 +2939 +2940 +2941 +2942 +2943 +2944 +2945 +2946 +2947 +2948 +2949 +2950 +2951 +2952 +2953 +2954 +2955 +2956 +2957 +2958 +2959 +2960 +2961 +2962 +2963 +2964 +2965 +2966 +2967 +2968 +2969 +2970 +2971 +2972 +2973 +2974 +2975 +2976 +2977 +2978 +2979 +2980 +2981 +2982 +2983 +2984 +2985 +2986 +2987 +2988 +2989 +2990 +2991 +2992 +2993 +2994 +2995 +2996 +2997 +2998 +2999 +3000 +3001 +3002 +3003 +3004 +3005 +3006 +3007 +3008 +3009 +3010 +3011 +3012 +3013 +3014 +3015 +3016 +3017 +3018 +3019 +3020 +3021 +3022 +3023 +3024 +3025 +3026 +3027 +3028 +3029 +3030 +3031 +3032 +3033 +3034 +3035 +3036 +3037 +3038 +3039 +3040 +3041 +3042 +3043 +3044 +3045 +3046 +3047 +3048 +3049 +3050 +3051 +3052 +3053 +3054 +3055 +3056 +3057 +3058 +3059 +3060 +3061 +3062 +3063 +3064 +3065 +3066 +3067 +3068 +3069 +3070 +3071 +3072 +3073 +3074 +3075 +3076 +3077 +3078 +3079 +3080 +3081 +3082 +3083 +3084 +3085 +3086 +3087 +3088 +3089 +3090 +3091 +3092 +3093 +3094 +3095 +3096 +3097 +3098 +3099 +3100 +3101 +3102 +3103 +3104 +3105 +3106 +3107 +3108 +3109 +3110 +3111 +3112 +3113 +3114 +3115 +3116 +3117 +3118 +3119 +3120 +3121 +3122 +3123 +3124 +3125 +3126 +3127 +3128 +3129 +3130 +3131 +3132 +3133 +3134 +3135 +3136 +3137 +3138 +3139 +3140 +3141 +3142 +3143 +3144 +3145 +3146 +3147 +3148 +3149 +3150 +3151 +3152 +3153 +3154 +3155 +3156 +3157 +3158 +3159 +3160 +3161 +3162 +3163 +3164 +3165 +3166 +3167 +3168 +3169 +3170 +3171 +3172 +3173 +3174 +3175 +3176 +3177 +3178 +3179 +3180 +3181 +3182 +3183 +3184 +3185 +3186 +3187 +3188 +3189 +3190 +3191 +3192 +3193 +3194 +3195 +3196 +3197 +3198 +3199 +3200 +3201 +3202 +3203 +3204 +3205 +3206 +3207 +3208 +3209 +3210 +3211 +3212 +3213 +3214 +3215 +3216 +3217 +3218 +3219 +3220 +3221 +3222 +3223 +3224 +3225 +3226 +3227 +3228 +3229 +3230 +3231 +3232 +3233 +3234 +3235 +3236 +3237 +3238 +3239 +3240 +3241 +3242 +3243 +3244 +3245 +3246 +3247 +3248 +3249 +3250 +3251 +3252 +3253 +3254 +3255 +3256 +3257 +3258 +3259 +3260 +3261 +3262 +3263 +3264 +3265 +3266 +3267 +3268 +3269 +3270 +3271 +3272 +3273 +3274 +3275 +3276 +3277 +3278 +3279 +3280 +3281 +3282 +3283 +3284 +3285 +3286 +3287 +3288 +3289 +3290 +3291 +3292 +3293 +3294 +3295 +3296 +3297 +3298 +3299 +3300 +3301 +3302 +3303 +3304 +3305 +3306 +3307 +3308 +3309 +3310 +3311 +3312 +3313 +3314 +3315 +3316 +3317 +3318 +3319 +3320 +3321 +3322 +3323 +3324 +3325 +3326 +3327 +3328 +3329 +3330 +3331 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:54:43.767218.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp101 : array +tmp103 : array +tmp105 : array +tmp107 : array +tmp109 : array +tmp11 : array +tmp111 : array +tmp113 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp120 : array +tmp122 : array +tmp124 : array +tmp125 : array +tmp127 : array +tmp129 : array +tmp13 : array +tmp130 : array +tmp132 : array +tmp133 : array +tmp135 : array +tmp137 : array +tmp138 : array +tmp140 : array +tmp141 : array +tmp143 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp149 : array +tmp15 : array +tmp151 : array +tmp152 : array +tmp154 : array +tmp155 : array +tmp156 : array +tmp157 : array +tmp159 : array +tmp161 : array +tmp162 : array +tmp163 : array +tmp164 : array +tmp165 : array +tmp167 : array +tmp168 : array +tmp17 : array +tmp170 : array +tmp172 : array +tmp175 : array +tmp177 : array +tmp179 : array +tmp182 : array +tmp185 : array +tmp187 : array +tmp189 : array +tmp19 : array +tmp191 : array +tmp194 : array +tmp197 : array +tmp199 : array +tmp2 : array +tmp201 : array +tmp203 : array +tmp204 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp209 : array +tmp21 : array +tmp210 : array +tmp212 : array +tmp215 : array +tmp22 : array +tmp223 : array +tmp225 : array +tmp230 : array +tmp232 : array +tmp238 : array +tmp240 : array +tmp247 : array +tmp248 : array +tmp25 : array +tmp250 : array +tmp251 : array +tmp253 : array +tmp254 : array +tmp256 : array +tmp26 : array +tmp262 : array +tmp264 : array +tmp27 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp28 : array +tmp281 : array +tmp283 : array +tmp285 : array +tmp291 : array +tmp292 : array +tmp294 : array +tmp295 : array +tmp297 : array +tmp299 : array +tmp30 : array +tmp301 : array +tmp306 : array +tmp307 : array +tmp309 : array +tmp315 : array +tmp317 : array +tmp319 : array +tmp32 : array +tmp320 : array +tmp325 : array +tmp328 : array +tmp334 : array +tmp336 : array +tmp34 : array +tmp341 : array +tmp343 : array +tmp345 : array +tmp347 : array +tmp349 : array +tmp351 : array +tmp36 : array +tmp367 : array +tmp369 : array +tmp37 : array +tmp38 : array +tmp39 : array +tmp390 : array +tmp392 : array +tmp394 : array +tmp396 : array +tmp398 : array +tmp4 : array +tmp400 : array +tmp402 : array +tmp41 : array +tmp412 : array +tmp414 : array +tmp416 : array +tmp43 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp61 : array +tmp62 : array +tmp64 : array +tmp65 : array +tmp66 : array +tmp68 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp76 : array +tmp78 : array +tmp8 : array +tmp80 : array +tmp83 : array +tmp85 : array +tmp86 : array +tmp88 : array +tmp90 : array +tmp92 : array +tmp94 : array +tmp96 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 3333 +3334 +3335 +3336 +3337 +3338 +3339 +3340 +3341 +3342 +3343 +3344 +3345 +3346 +3347 +3348 +3349 +3350 +3351 +3352 +3353 +3354 +3355 +3356 +3357 +3358 +3359 +3360 +3361 +3362 +3363 +3364 +3365 +3366 +3367 +3368 +3369 +3370 +3371 +3372 +3373 +3374 +3375 +3376 +3377 +3378 +3379 +3380 +3381 +3382 +3383 +3384 +3385 +3386 +3387 +3388 +3389 +3390 +3391 +3392 +3393 +3394 +3395 +3396 +3397 +3398 +3399 +3400 +3401 +3402 +3403 +3404 +3405 +3406 +3407 +3408 +3409 +3410 +3411 +3412 +3413 +3414 +3415 +3416 +3417 +3418 +3419 +3420 +3421 +3422 +3423 +3424 +3425 +3426 +3427 +3428 +3429 +3430 +3431 +3432 +3433 +3434 +3435 +3436 +3437 +3438 +3439 +3440 +3441 +3442 +3443 +3444 +3445 +3446 +3447 +3448 +3449 +3450 +3451 +3452 +3453 +3454 +3455 +3456 +3457 +3458 +3459 +3460 +3461 +3462 +3463 +3464 +3465 +3466 +3467 +3468 +3469 +3470 +3471 +3472 +3473 +3474 +3475 +3476 +3477 +3478 +3479 +3480 +3481 +3482 +3483 +3484 +3485 +3486 +3487 +3488 +3489 +3490 +3491 +3492 +3493 +3494 +3495 +3496 +3497 +3498 +3499 +3500 +3501 +3502 +3503 +3504 +3505 +3506 +3507 +3508 +3509 +3510 +3511 +3512 +3513 +3514 +3515 +3516 +3517 +3518 +3519 +3520 +3521 +3522 +3523 +3524 +3525 +3526 +3527 +3528 +3529 +3530 +3531 +3532 +3533 +3534 +3535 +3536 +3537 +3538 +3539 +3540 +3541 +3542 +3543 +3544 +3545 +3546 +3547 +3548 +3549 +3550 +3551 +3552 +3553 +3554 +3555 +3556 +3557 +3558 +3559 +3560 +3561 +3562 +3563 +3564 +3565 +3566 +3567 +3568 +3569 +3570 +3571 +3572 +3573 +3574 +3575 +3576 +3577 +3578 +3579 +3580 +3581 +3582 +3583 +3584 +3585 +3586 +3587 +3588 +3589 +3590 +3591 +3592 +3593 +3594 +3595 +3596 +3597 +3598 +3599 +3600 +3601 +3602 +3603 +3604 +3605 +3606 +3607 +3608 +3609 +3610 +3611 +3612 +3613 +3614 +3615 +3616 +3617 +3618 +3619 +3620 +3621 +3622 +3623 +3624 +3625 +3626 +3627 +3628 +3629 +3630 +3631 +3632 +3633 +3634 +3635 +3636 +3637 +3638 +3639 +3640 +3641 +3642 +3643 +3644 +3645 +3646 +3647 +3648 +3649 +3650 +3651 +3652 +3653 +3654 +3655 +3656 +3657 +3658 +3659 +3660 +3661 +3662 +3663 +3664 +3665 +3666 +3667 +3668 +3669 +3670 +3671 +3672 +3673 +3674 +3675 +3676 +3677 +3678 +3679 +3680 +3681 +3682 +3683 +3684 +3685 +3686 +3687 +3688 +3689 +3690 +3691 +3692 +3693 +3694 +3695 +3696 +3697 +3698 +3699 +3700 +3701 +3702 +3703 +3704 +3705 +3706 +3707 +3708 +3709 +3710 +3711 +3712 +3713 +3714 +3715 +3716 +3717 +3718 +3719 +3720 +3721 +3722 +3723 +3724 +3725 +3726 +3727 +3728 +3729 +3730 +3731 +3732 +3733 +3734 +3735 +3736 +3737 +3738 +3739 +3740 +3741 +3742 +3743 +3744 +3745 +3746 +3747 +3748 +3749 +3750 +3751 +3752 +3753 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:54:43.868676.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 3755 +3756 +3757 +3758 +3759 +3760 +3761 +3762 +3763 +3764 +3765 +3766 +3767 +3768 +3769 +3770 +3771 +3772 +3773 +3774 +3775 +3776 +3777 +3778 +3779 +3780 +3781 +3782 +3783 +3784 +3785 +3786 +3787 +3788 +3789 +3790 +3791 +3792 +3793 +3794 +3795 +3796 +3797 +3798 +3799 +3800 +3801 +3802 +3803 +3804 +3805 +3806 +3807 +3808 +3809 +3810 +3811 +3812 +3813 +3814 +3815 +3816 +3817 +3818 +3819 +3820 +3821 +3822 +3823 +3824 +3825 +3826 +3827 +3828 +3829 +3830 +3831 +3832 +3833 +3834 +3835 +3836 +3837 +3838 +3839 +3840 +3841 +3842 +3843 +3844 +3845 +3846 +3847 +3848 +3849 +3850 +3851 +3852 +3853 +3854 +3855 +3856 +3857 +3858 +3859 +3860 +3861 +3862 +3863 +3864 +3865 +3866 +3867 +3868 +3869 +3870 +3871 +3872 +3873 +3874 +3875 +3876 +3877 +3878 +3879 +3880 +3881 +3882 +3883 +3884 +3885 +3886 +3887 +3888 +3889 +3890 +3891 +3892 +3893 +3894 +3895 +3896 +3897 +3898 +3899 +3900 +3901 +3902 +3903 +3904 +3905 +3906 +3907 +3908 +3909 +3910 +3911 +3912 +3913 +3914 +3915 +3916 +3917 +3918 +3919 +3920 +3921 +3922 +3923 +3924 +3925 +3926 +3927 +3928 +3929 +3930 +3931 +3932 +3933 +3934 +3935 +3936 +3937 +3938 +3939 +3940 +3941 +3942 +3943 +3944 +3945 +3946 +3947 +3948 +3949 +3950 +3951 +3952 +3953 +3954 +3955 +3956 +3957 +3958 +3959 +3960 +3961 +3962 +3963 +3964 +3965 +3966 +3967 +3968 +3969 +3970 +3971 +3972 +3973 +3974 +3975 +3976 +3977 +3978 +3979 +3980 +3981 +3982 +3983 +3984 +3985 +3986 +3987 +3988 +3989 +3990 +3991 +3992 +3993 +3994 +3995 +3996 +3997 +3998 +3999 +4000 +4001 +4002 +4003 +4004 +4005 +4006 +4007 +4008 +4009 +4010 +4011 +4012 +4013 +4014 +4015 +4016 +4017 +4018 +4019 +4020 +4021 +4022 +4023 +4024 +4025 +4026 +4027 +4028 +4029 +4030 +4031 +4032 +4033 +4034 +4035 +4036 +4037 +4038 +4039 +4040 +4041 +4042 +4043 +4044 +4045 +4046 +4047 +4048 +4049 +4050 +4051 +4052 +4053 +4054 +4055 +4056 +4057 +4058 +4059 +4060 +4061 +4062 +4063 +4064 +4065 +4066 +4067 +4068 +4069 +4070 +4071 +4072 +4073 +4074 +4075 +4076 +4077 +4078 +4079 +4080 +4081 +4082 +4083 +4084 +4085 +4086 +4087 +4088 +4089 +4090 +4091 +4092 +4093 +4094 +4095 +4096 +4097 +4098 +4099 +4100 +4101 +4102 +4103 +4104 +4105 +4106 +4107 +4108 +4109 +4110 +4111 +4112 +4113 +4114 +4115 +4116 +4117 +4118 +4119 +4120 +4121 +4122 +4123 +4124 +4125 +4126 +4127 +4128 +4129 +4130 +4131 +4132 +4133 +4134 +4135 +4136 +4137 +4138 +4139 +4140 +4141 +4142 +4143 +4144 +4145 +4146 +4147 +4148 +4149 +4150 +4151 +4152 +4153 +4154 +4155 +4156 +4157 +4158 +4159 +4160 +4161 +4162 +4163 +4164 +4165 +4166 +4167 +4168 +4169 +4170 +4171 +4172 +4173 +4174 +4175 +4176 +4177 +4178 +4179 +4180 +4181 +4182 +4183 +4184 +4185 +4186 +4187 +4188 +4189 +4190 +4191 +4192 +4193 +4194 +4195 +4196 +4197 +4198 +4199 +4200 +4201 +4202 +4203 +4204 +4205 +4206 +4207 +4208 +4209 +4210 +4211 +4212 +4213 +4214 +4215 +4216 +4217 +4218 +4219 +4220 +4221 +4222 +4223 +4224 +4225 +4226 +4227 +4228 +4229 +4230 +4231 +4232 +4233 +4234 +4235 +4236 +4237 +4238 +4239 +4240 +4241 +4242 +4243 +4244 +4245 +4246 +4247 +4248 +4249 +4250 +4251 +4252 +4253 +4254 +4255 +4256 +4257 +4258 +4259 +4260 +4261 +4262 +4263 +4264 +4265 +4266 +4267 +4268 +4269 +4270 +4271 +4272 +4273 +4274 +4275 +4276 +4277 +4278 +4279 +4280 +4281 +4282 +4283 +4284 +4285 +4286 +4287 +4288 +4289 +4290 +4291 +4292 +4293 +4294 +4295 +4296 +4297 +4298 +4299 +4300 +4301 +4302 +4303 +4304 +4305 +4306 +4307 +4308 +4309 +4310 +4311 +4312 +4313 +4314 +4315 +4316 +4317 +4318 +4319 +4320 +4321 +4322 +4323 +4324 +4325 +4326 +4327 +4328 +4329 +4330 +4331 +4332 +4333 +4334 +4335 +4336 +4337 +4338 +4339 +4340 +4341 +4342 +4343 +4344 +4345 +4346 +4347 +4348 +4349 +4350 +4351 +4352 +4353 +4354 +4355 +4356 +4357 +4358 +4359 +4360 +4361 +4362 +4363 +4364 +4365 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:56:17.551677.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp101 : array +tmp103 : array +tmp11 : array +tmp111 : array +tmp112 : array +tmp114 : array +tmp115 : array +tmp117 : array +tmp118 : array +tmp120 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp128 : array +tmp13 : array +tmp130 : array +tmp131 : array +tmp133 : array +tmp134 : array +tmp136 : array +tmp137 : array +tmp139 : array +tmp141 : array +tmp142 : array +tmp144 : array +tmp145 : array +tmp147 : array +tmp149 : array +tmp151 : array +tmp154 : array +tmp157 : array +tmp159 : array +tmp161 : array +tmp164 : array +tmp169 : array +tmp171 : array +tmp173 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp181 : array +tmp183 : array +tmp185 : array +tmp186 : array +tmp188 : array +tmp19 : array +tmp191 : array +tmp194 : array +tmp196 : array +tmp198 : array +tmp2 : array +tmp20 : array +tmp201 : array +tmp22 : array +tmp226 : array +tmp228 : array +tmp23 : array +tmp230 : array +tmp232 : array +tmp238 : array +tmp240 : array +tmp246 : array +tmp247 : array +tmp249 : array +tmp250 : array +tmp252 : array +tmp254 : array +tmp256 : array +tmp26 : array +tmp27 : array +tmp276 : array +tmp278 : array +tmp28 : array +tmp284 : array +tmp285 : array +tmp287 : array +tmp288 : array +tmp29 : array +tmp290 : array +tmp292 : array +tmp294 : array +tmp305 : array +tmp307 : array +tmp309 : array +tmp31 : array +tmp310 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp36 : array +tmp4 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp61 : array +tmp63 : array +tmp65 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp73 : array +tmp74 : array +tmp76 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp81 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp86 : array +tmp88 : array +tmp89 : array +tmp90 : array +tmp92 : array +tmp94 : array +tmp96 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 4367 +4368 +4369 +4370 +4371 +4372 +4373 +4374 +4375 +4376 +4377 +4378 +4379 +4380 +4381 +4382 +4383 +4384 +4385 +4386 +4387 +4388 +4389 +4390 +4391 +4392 +4393 +4394 +4395 +4396 +4397 +4398 +4399 +4400 +4401 +4402 +4403 +4404 +4405 +4406 +4407 +4408 +4409 +4410 +4411 +4412 +4413 +4414 +4415 +4416 +4417 +4418 +4419 +4420 +4421 +4422 +4423 +4424 +4425 +4426 +4427 +4428 +4429 +4430 +4431 +4432 +4433 +4434 +4435 +4436 +4437 +4438 +4439 +4440 +4441 +4442 +4443 +4444 +4445 +4446 +4447 +4448 +4449 +4450 +4451 +4452 +4453 +4454 +4455 +4456 +4457 +4458 +4459 +4460 +4461 +4462 +4463 +4464 +4465 +4466 +4467 +4468 +4469 +4470 +4471 +4472 +4473 +4474 +4475 +4476 +4477 +4478 +4479 +4480 +4481 +4482 +4483 +4484 +4485 +4486 +4487 +4488 +4489 +4490 +4491 +4492 +4493 +4494 +4495 +4496 +4497 +4498 +4499 +4500 +4501 +4502 +4503 +4504 +4505 +4506 +4507 +4508 +4509 +4510 +4511 +4512 +4513 +4514 +4515 +4516 +4517 +4518 +4519 +4520 +4521 +4522 +4523 +4524 +4525 +4526 +4527 +4528 +4529 +4530 +4531 +4532 +4533 +4534 +4535 +4536 +4537 +4538 +4539 +4540 +4541 +4542 +4543 +4544 +4545 +4546 +4547 +4548 +4549 +4550 +4551 +4552 +4553 +4554 +4555 +4556 +4557 +4558 +4559 +4560 +4561 +4562 +4563 +4564 +4565 +4566 +4567 +4568 +4569 +4570 +4571 +4572 +4573 +4574 +4575 +4576 +4577 +4578 +4579 +4580 +4581 +4582 +4583 +4584 +4585 +4586 +4587 +4588 +4589 +4590 +4591 +4592 +4593 +4594 +4595 +4596 +4597 +4598 +4599 +4600 +4601 +4602 +4603 +4604 +4605 +4606 +4607 +4608 +4609 +4610 +4611 +4612 +4613 +4614 +4615 +4616 +4617 +4618 +4619 +4620 +4621 +4622 +4623 +4624 +4625 +4626 +4627 +4628 +4629 +4630 +4631 +4632 +4633 +4634 +4635 +4636 +4637 +4638 +4639 +4640 +4641 +4642 +4643 +4644 +4645 +4646 +4647 +4648 +4649 +4650 +4651 +4652 +4653 +4654 +4655 +4656 +4657 +4658 +4659 +4660 +4661 +4662 +4663 +4664 +4665 +4666 +4667 +4668 +4669 +4670 +4671 +4672 +4673 +4674 +4675 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC2.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:56:17.631079.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC2.py
+ 4677 +4678 +4679 +4680 +4681 +4682 +4683 +4684 +4685 +4686 +4687 +4688 +4689 +4690 +4691 +4692 +4693 +4694 +4695 +4696 +4697 +4698 +4699 +4700 +4701 +4702 +4703 +4704 +4705 +4706 +4707 +4708 +4709 +4710 +4711 +4712 +4713 +4714 +4715 +4716 +4717 +4718 +4719 +4720 +4721 +4722 +4723 +4724 +4725 +4726 +4727 +4728 +4729 +4730 +4731 +4732 +4733 +4734 +4735 +4736 +4737 +4738 +4739 +4740 +4741 +4742 +4743 +4744 +4745 +4746 +4747 +4748 +4749 +4750 +4751 +4752 +4753 +4754 +4755 +4756 +4757 +4758 +4759 +4760 +4761 +4762 +4763 +4764 +4765 +4766 +4767 +4768 +4769 +4770 +4771 +4772 +4773 +4774 +4775 +4776 +4777 +4778 +4779 +4780 +4781 +4782 +4783 +4784 +4785 +4786 +4787 +4788 +4789 +4790 +4791 +4792 +4793 +4794 +4795 +4796 +4797 +4798 +4799 +4800 +4801 +4802 +4803 +4804 +4805 +4806 +4807 +4808 +4809 +4810 +4811 +4812 +4813 +4814 +4815 +4816 +4817 +4818 +4819 +4820 +4821 +4822 +4823 +4824 +4825 +4826 +4827 +4828 +4829 +4830 +4831 +4832 +4833 +4834 +4835 +4836 +4837 +4838 +4839 +4840 +4841 +4842 +4843 +4844 +4845 +4846 +4847 +4848 +4849 +4850 +4851 +4852 +4853 +4854 +4855 +4856 +4857 +4858 +4859 +4860 +4861 +4862 +4863 +4864 +4865 +4866 +4867 +4868 +4869 +4870 +4871 +4872 +4873 +4874 +4875 +4876 +4877 +4878 +4879 +4880 +4881 +4882 +4883 +4884 +4885 +4886 +4887 +4888 +4889 +4890 +4891 +4892 +4893 +4894 +4895 +4896 +4897 +4898 +4899 +4900 +4901 +4902 +4903 +4904 +4905 +4906 +4907 +4908 +4909 +4910 +4911 +4912 +4913 +4914 +4915 +4916 +4917 +4918 +4919 +4920 +4921 +4922 +4923 +4924 +4925 +4926 +4927 +4928 +4929 +4930 +4931 +4932 +4933 +4934 +4935 +4936 +4937 +4938 +4939 +4940 +4941 +4942 +4943 +4944 +4945 +4946 +4947 +4948 +4949 +4950 +4951 +4952 +4953 +4954 +4955 +4956 +4957 +4958 +4959 +4960 +4961 +4962 +4963 +4964 +4965 +4966 +4967 +4968 +4969 +4970 +4971 +4972 +4973 +4974 +4975 +4976 +4977 +4978 +4979 +4980 +4981 +4982 +4983 +4984 +4985 +4986 +4987 +4988 +4989 +4990 +4991 +4992 +4993 +4994 +4995 +4996 +4997 +4998 +4999 +5000 +5001 +5002 +5003 +5004 +5005 +5006 +5007 +5008 +5009 +5010 +5011 +5012 +5013 +5014 +5015 +5016 +5017 +5018 +5019 +5020 +5021 +5022 +5023 +5024 +5025 +5026 +5027 +5028 +5029 +5030 +5031 +5032 +5033 +5034 +5035 +5036 +5037 +5038 +5039 +5040 +5041 +5042 +5043 +5044 +5045 +5046 +5047 +5048 +5049 +5050 +5051 +5052 +5053 +5054 +5055 +5056 +5057 +5058 +5059 +5060 +5061 +5062 +5063 +5064 +5065 +5066 +5067 +5068 +5069 +5070 +5071 +5072 +5073 +5074 +5075 +5076 +5077 +5078 +5079 +5080 +5081 +5082 +5083 +5084 +5085 +5086 +5087 +5088 +5089 +5090 +5091 +5092 +5093 +5094 +5095 +5096 +5097 +5098 +5099 +5100 +5101 +5102 +5103 +5104 +5105 +5106 +5107 +5108 +5109 +5110 +5111 +5112 +5113 +5114 +5115 +5116 +5117 +5118 +5119 +5120 +5121 +5122 +5123 +5124 +5125 +5126 +5127 +5128 +5129 +5130 +5131 +5132 +5133 +5134 +5135 +5136 +5137 +5138 +5139 +5140 +5141 +5142 +5143 +5144 +5145 +5146 +5147 +5148 +5149 +5150 +5151 +5152 +5153 +5154 +5155 +5156 +5157 +5158 +5159 +5160 +5161 +5162 +5163 +5164 +5165 +5166 +5167 +5168 +5169 +5170 +5171 +5172 +5173 +5174 +5175 +5176 +5177 +5178 +5179 +5180 +5181 +5182 +5183 +5184 +5185 +5186 +5187 +5188 +5189 +5190 +5191 +5192 +5193 +5194 +5195 +5196 +5197 +5198 +5199 +5200 +5201 +5202 +5203 +5204 +5205 +5206 +5207 +5208 +5209 +5210 +5211 +5212 +5213 +5214 +5215 +5216 +5217 +5218 +5219 +5220 +5221 +5222 +5223 +5224 +5225 +5226 +5227 +5228 +5229 +5230 +5231 +5232 +5233 +5234 +5235 +5236 +5237 +5238 +5239 +5240 +5241 +5242 +5243 +5244 +5245 +5246 +5247 +5248 +5249 +5250 +5251 +5252 +5253 +5254 +5255 +5256 +5257 +5258 +5259 +5260 +5261 +5262 +5263 | |
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diff --git a/reference/codegen/UCC3/index.html b/reference/codegen/UCC3/index.html
new file mode 100644
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:13:44.271935 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
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+
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+
+
+
+ ebcc.codegen.UCC3.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:13:45.536681.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCC3.update_amps(f=None, t1=None, t2=None, t3=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:17:07.956122.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +t3 : Namespace of arrays + T3 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals. +t3new : Namespace of arrays + Updated T3 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCC3.py
+ 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 + 100 + 101 + 102 + 103 + 104 + 105 + 106 + 107 + 108 + 109 + 110 + 111 + 112 + 113 + 114 + 115 + 116 + 117 + 118 + 119 + 120 + 121 + 122 + 123 + 124 + 125 + 126 + 127 + 128 + 129 + 130 + 131 + 132 + 133 + 134 + 135 + 136 + 137 + 138 + 139 + 140 + 141 + 142 + 143 + 144 + 145 + 146 + 147 + 148 + 149 + 150 + 151 + 152 + 153 + 154 + 155 + 156 + 157 + 158 + 159 + 160 + 161 + 162 + 163 + 164 + 165 + 166 + 167 + 168 + 169 + 170 + 171 + 172 + 173 + 174 + 175 + 176 + 177 + 178 + 179 + 180 + 181 + 182 + 183 + 184 + 185 + 186 + 187 + 188 + 189 + 190 + 191 + 192 + 193 + 194 + 195 + 196 + 197 + 198 + 199 + 200 + 201 + 202 + 203 + 204 + 205 + 206 + 207 + 208 + 209 + 210 + 211 + 212 + 213 + 214 + 215 + 216 + 217 + 218 + 219 + 220 + 221 + 222 + 223 + 224 + 225 + 226 + 227 + 228 + 229 + 230 + 231 + 232 + 233 + 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diff --git a/reference/codegen/UCCD/index.html b/reference/codegen/UCCD/index.html
new file mode 100644
index 00000000..5de3e5c5
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T18:47:58.834507 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
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+ ebcc.codegen.UCCD.energy(t2=None, v=None, **kwargs)
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+Code generated by albert 0.0.0 on 2024-08-17T18:47:59.153664.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 | |
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+ ebcc.codegen.UCCD.update_amps(f=None, t2=None, v=None, **kwargs)
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+Code generated by albert 0.0.0 on 2024-08-17T18:48:06.946362.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.update_lams(f=None, l2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:21.203218.
Parameters
+f : Namespace of arrays + Fock matrix. +l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:21.779690.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:48:30.836169.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_matvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:49:02.648103.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp102 : array +tmp104 : array +tmp106 : array +tmp108 : array +tmp110 : array +tmp111 : array +tmp112 : array +tmp113 : array +tmp114 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp12 : array +tmp126 : array +tmp127 : array +tmp131 : array +tmp133 : array +tmp137 : array +tmp139 : array +tmp141 : array +tmp151 : array +tmp17 : array +tmp18 : array +tmp19 : array +tmp21 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp33 : array +tmp35 : array +tmp37 : array +tmp39 : array +tmp41 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp62 : array +tmp64 : array +tmp67 : array +tmp68 : array +tmp69 : array +tmp76 : array +tmp77 : array +tmp80 : array +tmp90 : array +tmp93 : array +tmp94 : array +tmp96 : array +tmp97 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_matvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:49:02.687282.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_matvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:49:33.602862.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp107 : array +tmp108 : array +tmp109 : array +tmp110 : array +tmp111 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp12 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp126 : array +tmp127 : array +tmp131 : array +tmp133 : array +tmp135 : array +tmp14 : array +tmp148 : array +tmp15 : array +tmp19 : array +tmp21 : array +tmp23 : array +tmp27 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp33 : array +tmp35 : array +tmp37 : array +tmp43 : array +tmp44 : array +tmp45 : array +tmp5 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp62 : array +tmp65 : array +tmp67 : array +tmp78 : array +tmp79 : array +tmp80 : array +tmp90 : array +tmp93 : array +tmp94 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_matvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:49:33.643752.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_lmatvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:05.800089.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp110 : array +tmp113 : array +tmp115 : array +tmp132 : array +tmp136 : array +tmp138 : array +tmp14 : array +tmp140 : array +tmp142 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp157 : array +tmp159 : array +tmp16 : array +tmp161 : array +tmp178 : array +tmp18 : array +tmp20 : array +tmp22 : array +tmp24 : array +tmp26 : array +tmp28 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp32 : array +tmp33 : array +tmp35 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp41 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp53 : array +tmp55 : array +tmp59 : array +tmp6 : array +tmp61 : array +tmp67 : array +tmp68 : array +tmp70 : array +tmp71 : array +tmp73 : array +tmp74 : array +tmp76 : array +tmp8 : array +tmp82 : array +tmp84 : array +tmp89 : array +tmp91 : array +tmp93 : array +tmp95 : array +tmp97 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:05.843530.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_lmatvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:40.583933.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp101 : array +tmp103 : array +tmp105 : array +tmp132 : array +tmp134 : array +tmp136 : array +tmp138 : array +tmp14 : array +tmp140 : array +tmp142 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp158 : array +tmp16 : array +tmp18 : array +tmp20 : array +tmp22 : array +tmp24 : array +tmp26 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp32 : array +tmp34 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp46 : array +tmp48 : array +tmp59 : array +tmp6 : array +tmp61 : array +tmp67 : array +tmp69 : array +tmp75 : array +tmp76 : array +tmp78 : array +tmp79 : array +tmp81 : array +tmp83 : array +tmp85 : array +tmp91 : array +tmp93 : array +tmp95 : array +tmp97 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T18:50:40.624510.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCD.py
+ 2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 +2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 | |
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diff --git a/reference/codegen/UCCSD/index.html b/reference/codegen/UCCSD/index.html
new file mode 100644
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+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-12T21:47:25.107426 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-44-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:47:25.839925.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:48:00.365181.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:15.264316.
Parameters
+f : Namespace of arrays + Fock matrix. +l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l1new : Namespace of arrays + Updated L1 residuals. +l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 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+1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:17.273031.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:49:53.439642.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:52:03.669123.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp100 : array +tmp101 : array +tmp102 : array +tmp104 : array +tmp106 : array +tmp108 : array +tmp11 : array +tmp110 : array +tmp112 : array +tmp114 : array +tmp116 : array +tmp118 : array +tmp12 : array +tmp120 : array +tmp122 : array +tmp124 : array +tmp125 : array +tmp126 : array +tmp127 : array +tmp128 : array +tmp129 : array +tmp13 : array +tmp130 : array +tmp131 : array +tmp132 : array +tmp139 : array +tmp145 : array +tmp147 : array +tmp149 : array +tmp15 : array +tmp152 : array +tmp155 : array +tmp156 : array +tmp158 : array +tmp16 : array +tmp162 : array +tmp163 : array +tmp164 : array +tmp166 : array +tmp168 : array +tmp170 : array +tmp171 : array +tmp172 : array +tmp174 : array +tmp18 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp189 : array +tmp190 : array +tmp192 : array +tmp194 : array +tmp197 : array +tmp199 : array +tmp20 : array +tmp200 : array +tmp201 : array +tmp209 : array +tmp214 : array +tmp217 : array +tmp22 : array +tmp222 : array +tmp223 : array +tmp224 : array +tmp229 : array +tmp230 : array +tmp232 : array +tmp233 : array +tmp237 : array +tmp238 : array +tmp239 : array +tmp24 : array +tmp241 : array +tmp243 : array +tmp244 : array +tmp248 : array +tmp249 : array +tmp25 : array +tmp255 : array +tmp256 : array +tmp257 : array +tmp258 : array +tmp259 : array +tmp26 : array +tmp262 : array +tmp264 : array +tmp265 : array +tmp267 : array +tmp269 : array +tmp270 : array +tmp271 : array +tmp273 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp28 : array +tmp281 : array +tmp283 : array +tmp284 : array +tmp285 : array +tmp286 : array +tmp287 : array +tmp288 : array +tmp289 : array +tmp290 : array +tmp292 : array +tmp297 : array +tmp298 : array +tmp299 : array +tmp300 : array +tmp302 : array +tmp304 : array +tmp307 : array +tmp308 : array +tmp309 : array +tmp31 : array +tmp310 : array +tmp311 : array +tmp312 : array +tmp316 : array +tmp317 : array +tmp318 : array +tmp319 : array +tmp32 : array +tmp321 : array +tmp322 : array +tmp323 : array +tmp324 : array +tmp325 : array +tmp326 : array +tmp328 : array +tmp329 : array +tmp33 : array +tmp333 : array +tmp334 : array +tmp335 : array +tmp337 : array +tmp339 : array +tmp340 : array +tmp344 : array +tmp345 : array +tmp346 : array +tmp347 : array +tmp348 : array +tmp349 : array +tmp354 : array +tmp355 : array +tmp356 : array +tmp367 : array +tmp369 : array +tmp37 : array +tmp371 : array +tmp373 : array +tmp375 : array +tmp377 : array +tmp383 : array +tmp39 : array +tmp394 : array +tmp396 : array +tmp398 : array +tmp4 : array +tmp41 : array +tmp414 : array +tmp418 : array +tmp420 : array +tmp422 : array +tmp427 : array +tmp429 : array +tmp43 : array +tmp433 : array +tmp435 : array +tmp437 : array +tmp439 : array +tmp441 : array +tmp45 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp6 : array +tmp61 : array +tmp63 : array +tmp65 : array +tmp66 : array +tmp67 : array +tmp68 : array +tmp69 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp76 : array +tmp78 : array +tmp80 : array +tmp83 : array +tmp86 : array +tmp87 : array +tmp89 : array +tmp9 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 +2884 +2885 +2886 +2887 +2888 +2889 +2890 +2891 +2892 +2893 +2894 +2895 +2896 +2897 +2898 +2899 +2900 +2901 +2902 +2903 +2904 +2905 +2906 +2907 +2908 +2909 +2910 +2911 +2912 +2913 +2914 +2915 +2916 +2917 +2918 +2919 +2920 +2921 +2922 +2923 +2924 +2925 +2926 +2927 +2928 +2929 +2930 +2931 +2932 +2933 +2934 +2935 +2936 +2937 +2938 +2939 +2940 +2941 +2942 +2943 +2944 +2945 +2946 +2947 +2948 +2949 +2950 +2951 +2952 +2953 +2954 +2955 +2956 +2957 +2958 +2959 +2960 +2961 +2962 +2963 +2964 +2965 +2966 +2967 +2968 +2969 +2970 +2971 +2972 +2973 +2974 +2975 +2976 +2977 +2978 +2979 +2980 +2981 +2982 +2983 +2984 +2985 +2986 +2987 +2988 +2989 +2990 +2991 +2992 +2993 +2994 +2995 +2996 +2997 +2998 +2999 +3000 +3001 +3002 +3003 +3004 +3005 +3006 +3007 +3008 +3009 +3010 +3011 +3012 +3013 +3014 +3015 +3016 +3017 +3018 +3019 +3020 +3021 +3022 +3023 +3024 +3025 +3026 +3027 +3028 +3029 +3030 +3031 +3032 +3033 +3034 +3035 +3036 +3037 +3038 +3039 +3040 +3041 +3042 +3043 +3044 +3045 +3046 +3047 +3048 +3049 +3050 +3051 +3052 +3053 +3054 +3055 +3056 +3057 +3058 +3059 +3060 +3061 +3062 +3063 +3064 +3065 +3066 +3067 +3068 +3069 +3070 +3071 +3072 +3073 +3074 +3075 +3076 +3077 +3078 +3079 +3080 +3081 +3082 +3083 +3084 +3085 +3086 +3087 +3088 +3089 +3090 +3091 +3092 +3093 +3094 +3095 +3096 +3097 +3098 +3099 +3100 +3101 +3102 +3103 +3104 +3105 +3106 +3107 +3108 +3109 +3110 +3111 +3112 +3113 +3114 +3115 +3116 +3117 +3118 +3119 +3120 +3121 +3122 +3123 +3124 +3125 +3126 +3127 +3128 +3129 +3130 +3131 +3132 +3133 +3134 +3135 +3136 +3137 +3138 +3139 +3140 +3141 +3142 +3143 +3144 +3145 +3146 +3147 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:52:03.805808.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 3149 +3150 +3151 +3152 +3153 +3154 +3155 +3156 +3157 +3158 +3159 +3160 +3161 +3162 +3163 +3164 +3165 +3166 +3167 +3168 +3169 +3170 +3171 +3172 +3173 +3174 +3175 +3176 +3177 +3178 +3179 +3180 +3181 +3182 +3183 +3184 +3185 +3186 +3187 +3188 +3189 +3190 +3191 +3192 +3193 +3194 +3195 +3196 +3197 +3198 +3199 +3200 +3201 +3202 +3203 +3204 +3205 +3206 +3207 +3208 +3209 +3210 +3211 +3212 +3213 +3214 +3215 +3216 +3217 +3218 +3219 +3220 +3221 +3222 +3223 +3224 +3225 +3226 +3227 +3228 +3229 +3230 +3231 +3232 +3233 +3234 +3235 +3236 +3237 +3238 +3239 +3240 +3241 +3242 +3243 +3244 +3245 +3246 +3247 +3248 +3249 +3250 +3251 +3252 +3253 +3254 +3255 +3256 +3257 +3258 +3259 +3260 +3261 +3262 +3263 +3264 +3265 +3266 +3267 +3268 +3269 +3270 +3271 +3272 +3273 +3274 +3275 +3276 +3277 +3278 +3279 +3280 +3281 +3282 +3283 +3284 +3285 +3286 +3287 +3288 +3289 +3290 +3291 +3292 +3293 +3294 +3295 +3296 +3297 +3298 +3299 +3300 +3301 +3302 +3303 +3304 +3305 +3306 +3307 +3308 +3309 +3310 +3311 +3312 +3313 +3314 +3315 +3316 +3317 +3318 +3319 +3320 +3321 +3322 +3323 +3324 +3325 +3326 +3327 +3328 +3329 +3330 +3331 +3332 +3333 +3334 +3335 +3336 +3337 +3338 +3339 +3340 +3341 +3342 +3343 +3344 +3345 +3346 +3347 +3348 +3349 +3350 +3351 +3352 +3353 +3354 +3355 +3356 +3357 +3358 +3359 +3360 +3361 +3362 +3363 +3364 +3365 +3366 +3367 +3368 +3369 +3370 +3371 +3372 +3373 +3374 +3375 +3376 +3377 +3378 +3379 +3380 +3381 +3382 +3383 +3384 +3385 +3386 +3387 +3388 +3389 +3390 +3391 +3392 +3393 +3394 +3395 +3396 +3397 +3398 +3399 +3400 +3401 +3402 +3403 +3404 +3405 +3406 +3407 +3408 +3409 +3410 +3411 +3412 +3413 +3414 +3415 +3416 +3417 +3418 +3419 +3420 +3421 +3422 +3423 +3424 +3425 +3426 +3427 +3428 +3429 +3430 +3431 +3432 +3433 +3434 +3435 +3436 +3437 +3438 +3439 +3440 +3441 +3442 +3443 +3444 +3445 +3446 +3447 +3448 +3449 +3450 +3451 +3452 +3453 +3454 +3455 +3456 +3457 +3458 +3459 +3460 +3461 +3462 +3463 +3464 +3465 +3466 +3467 +3468 +3469 +3470 +3471 +3472 +3473 +3474 +3475 +3476 +3477 +3478 +3479 +3480 +3481 +3482 +3483 +3484 +3485 +3486 +3487 +3488 +3489 +3490 +3491 +3492 +3493 +3494 +3495 +3496 +3497 +3498 +3499 +3500 +3501 +3502 +3503 +3504 +3505 +3506 +3507 +3508 +3509 +3510 +3511 +3512 +3513 +3514 +3515 +3516 +3517 +3518 +3519 +3520 +3521 +3522 +3523 +3524 +3525 +3526 +3527 +3528 +3529 +3530 +3531 +3532 +3533 +3534 +3535 +3536 +3537 +3538 +3539 +3540 +3541 +3542 +3543 +3544 +3545 +3546 +3547 +3548 +3549 +3550 +3551 +3552 +3553 +3554 +3555 +3556 +3557 +3558 +3559 +3560 +3561 +3562 +3563 +3564 +3565 +3566 +3567 +3568 +3569 +3570 +3571 +3572 +3573 +3574 +3575 +3576 +3577 +3578 +3579 +3580 +3581 +3582 +3583 +3584 +3585 +3586 +3587 +3588 +3589 +3590 +3591 +3592 +3593 +3594 +3595 +3596 +3597 +3598 +3599 +3600 +3601 +3602 +3603 +3604 +3605 +3606 +3607 +3608 +3609 +3610 +3611 +3612 +3613 +3614 +3615 +3616 +3617 +3618 +3619 +3620 +3621 +3622 +3623 +3624 +3625 +3626 +3627 +3628 +3629 +3630 +3631 +3632 +3633 +3634 +3635 +3636 +3637 +3638 +3639 +3640 +3641 +3642 +3643 +3644 +3645 +3646 +3647 +3648 +3649 +3650 +3651 +3652 +3653 +3654 +3655 +3656 +3657 +3658 +3659 +3660 +3661 +3662 +3663 +3664 +3665 +3666 +3667 +3668 +3669 +3670 +3671 +3672 +3673 +3674 +3675 +3676 +3677 +3678 +3679 +3680 +3681 +3682 +3683 +3684 +3685 +3686 +3687 +3688 +3689 +3690 +3691 +3692 +3693 +3694 +3695 +3696 +3697 +3698 +3699 +3700 +3701 +3702 +3703 +3704 +3705 +3706 +3707 +3708 +3709 +3710 +3711 +3712 +3713 +3714 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:54:32.277830.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp101 : array +tmp104 : array +tmp106 : array +tmp108 : array +tmp11 : array +tmp116 : array +tmp117 : array +tmp118 : array +tmp12 : array +tmp127 : array +tmp128 : array +tmp129 : array +tmp13 : array +tmp136 : array +tmp137 : array +tmp139 : array +tmp141 : array +tmp146 : array +tmp148 : array +tmp15 : array +tmp150 : array +tmp152 : array +tmp153 : array +tmp154 : array +tmp156 : array +tmp158 : array +tmp159 : array +tmp160 : array +tmp161 : array +tmp162 : array +tmp164 : array +tmp165 : array +tmp166 : array +tmp167 : array +tmp168 : array +tmp173 : array +tmp175 : array +tmp177 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp196 : array +tmp199 : array +tmp20 : array +tmp205 : array +tmp216 : array +tmp22 : array +tmp220 : array +tmp226 : array +tmp240 : array +tmp241 : array +tmp242 : array +tmp263 : array +tmp266 : array +tmp271 : array +tmp272 : array +tmp273 : array +tmp274 : array +tmp276 : array +tmp286 : array +tmp287 : array +tmp289 : array +tmp290 : array +tmp291 : array +tmp292 : array +tmp294 : array +tmp295 : array +tmp296 : array +tmp298 : array +tmp300 : array +tmp301 : array +tmp303 : array +tmp304 : array +tmp305 : array +tmp307 : array +tmp308 : array +tmp309 : array +tmp31 : array +tmp313 : array +tmp314 : array +tmp315 : array +tmp316 : array +tmp317 : array +tmp318 : array +tmp319 : array +tmp32 : array +tmp325 : array +tmp326 : array +tmp327 : array +tmp328 : array +tmp33 : array +tmp334 : array +tmp335 : array +tmp336 : array +tmp337 : array +tmp338 : array +tmp340 : array +tmp341 : array +tmp344 : array +tmp345 : array +tmp346 : array +tmp350 : array +tmp352 : array +tmp354 : array +tmp356 : array +tmp358 : array +tmp360 : array +tmp361 : array +tmp362 : array +tmp363 : array +tmp364 : array +tmp365 : array +tmp366 : array +tmp383 : array +tmp385 : array +tmp387 : array +tmp4 : array +tmp41 : array +tmp423 : array +tmp43 : array +tmp440 : array +tmp450 : array +tmp5 : array +tmp50 : array +tmp51 : array +tmp59 : array +tmp6 : array +tmp61 : array +tmp63 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp73 : array +tmp75 : array +tmp77 : array +tmp79 : array +tmp80 : array +tmp81 : array +tmp82 : array +tmp83 : array +tmp84 : array +tmp9 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 3716 +3717 +3718 +3719 +3720 +3721 +3722 +3723 +3724 +3725 +3726 +3727 +3728 +3729 +3730 +3731 +3732 +3733 +3734 +3735 +3736 +3737 +3738 +3739 +3740 +3741 +3742 +3743 +3744 +3745 +3746 +3747 +3748 +3749 +3750 +3751 +3752 +3753 +3754 +3755 +3756 +3757 +3758 +3759 +3760 +3761 +3762 +3763 +3764 +3765 +3766 +3767 +3768 +3769 +3770 +3771 +3772 +3773 +3774 +3775 +3776 +3777 +3778 +3779 +3780 +3781 +3782 +3783 +3784 +3785 +3786 +3787 +3788 +3789 +3790 +3791 +3792 +3793 +3794 +3795 +3796 +3797 +3798 +3799 +3800 +3801 +3802 +3803 +3804 +3805 +3806 +3807 +3808 +3809 +3810 +3811 +3812 +3813 +3814 +3815 +3816 +3817 +3818 +3819 +3820 +3821 +3822 +3823 +3824 +3825 +3826 +3827 +3828 +3829 +3830 +3831 +3832 +3833 +3834 +3835 +3836 +3837 +3838 +3839 +3840 +3841 +3842 +3843 +3844 +3845 +3846 +3847 +3848 +3849 +3850 +3851 +3852 +3853 +3854 +3855 +3856 +3857 +3858 +3859 +3860 +3861 +3862 +3863 +3864 +3865 +3866 +3867 +3868 +3869 +3870 +3871 +3872 +3873 +3874 +3875 +3876 +3877 +3878 +3879 +3880 +3881 +3882 +3883 +3884 +3885 +3886 +3887 +3888 +3889 +3890 +3891 +3892 +3893 +3894 +3895 +3896 +3897 +3898 +3899 +3900 +3901 +3902 +3903 +3904 +3905 +3906 +3907 +3908 +3909 +3910 +3911 +3912 +3913 +3914 +3915 +3916 +3917 +3918 +3919 +3920 +3921 +3922 +3923 +3924 +3925 +3926 +3927 +3928 +3929 +3930 +3931 +3932 +3933 +3934 +3935 +3936 +3937 +3938 +3939 +3940 +3941 +3942 +3943 +3944 +3945 +3946 +3947 +3948 +3949 +3950 +3951 +3952 +3953 +3954 +3955 +3956 +3957 +3958 +3959 +3960 +3961 +3962 +3963 +3964 +3965 +3966 +3967 +3968 +3969 +3970 +3971 +3972 +3973 +3974 +3975 +3976 +3977 +3978 +3979 +3980 +3981 +3982 +3983 +3984 +3985 +3986 +3987 +3988 +3989 +3990 +3991 +3992 +3993 +3994 +3995 +3996 +3997 +3998 +3999 +4000 +4001 +4002 +4003 +4004 +4005 +4006 +4007 +4008 +4009 +4010 +4011 +4012 +4013 +4014 +4015 +4016 +4017 +4018 +4019 +4020 +4021 +4022 +4023 +4024 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T21:54:32.391517.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 4026 +4027 +4028 +4029 +4030 +4031 +4032 +4033 +4034 +4035 +4036 +4037 +4038 +4039 +4040 +4041 +4042 +4043 +4044 +4045 +4046 +4047 +4048 +4049 +4050 +4051 +4052 +4053 +4054 +4055 +4056 +4057 +4058 +4059 +4060 +4061 +4062 +4063 +4064 +4065 +4066 +4067 +4068 +4069 +4070 +4071 +4072 +4073 +4074 +4075 +4076 +4077 +4078 +4079 +4080 +4081 +4082 +4083 +4084 +4085 +4086 +4087 +4088 +4089 +4090 +4091 +4092 +4093 +4094 +4095 +4096 +4097 +4098 +4099 +4100 +4101 +4102 +4103 +4104 +4105 +4106 +4107 +4108 +4109 +4110 +4111 +4112 +4113 +4114 +4115 +4116 +4117 +4118 +4119 +4120 +4121 +4122 +4123 +4124 +4125 +4126 +4127 +4128 +4129 +4130 +4131 +4132 +4133 +4134 +4135 +4136 +4137 +4138 +4139 +4140 +4141 +4142 +4143 +4144 +4145 +4146 +4147 +4148 +4149 +4150 +4151 +4152 +4153 +4154 +4155 +4156 +4157 +4158 +4159 +4160 +4161 +4162 +4163 +4164 +4165 +4166 +4167 +4168 +4169 +4170 +4171 +4172 +4173 +4174 +4175 +4176 +4177 +4178 +4179 +4180 +4181 +4182 +4183 +4184 +4185 +4186 +4187 +4188 +4189 +4190 +4191 +4192 +4193 +4194 +4195 +4196 +4197 +4198 +4199 +4200 +4201 +4202 +4203 +4204 +4205 +4206 +4207 +4208 +4209 +4210 +4211 +4212 +4213 +4214 +4215 +4216 +4217 +4218 +4219 +4220 +4221 +4222 +4223 +4224 +4225 +4226 +4227 +4228 +4229 +4230 +4231 +4232 +4233 +4234 +4235 +4236 +4237 +4238 +4239 +4240 +4241 +4242 +4243 +4244 +4245 +4246 +4247 +4248 +4249 +4250 +4251 +4252 +4253 +4254 +4255 +4256 +4257 +4258 +4259 +4260 +4261 +4262 +4263 +4264 +4265 +4266 +4267 +4268 +4269 +4270 +4271 +4272 +4273 +4274 +4275 +4276 +4277 +4278 +4279 +4280 +4281 +4282 +4283 +4284 +4285 +4286 +4287 +4288 +4289 +4290 +4291 +4292 +4293 +4294 +4295 +4296 +4297 +4298 +4299 +4300 +4301 +4302 +4303 +4304 +4305 +4306 +4307 +4308 +4309 +4310 +4311 +4312 +4313 +4314 +4315 +4316 +4317 +4318 +4319 +4320 +4321 +4322 +4323 +4324 +4325 +4326 +4327 +4328 +4329 +4330 +4331 +4332 +4333 +4334 +4335 +4336 +4337 +4338 +4339 +4340 +4341 +4342 +4343 +4344 +4345 +4346 +4347 +4348 +4349 +4350 +4351 +4352 +4353 +4354 +4355 +4356 +4357 +4358 +4359 +4360 +4361 +4362 +4363 +4364 +4365 +4366 +4367 +4368 +4369 +4370 +4371 +4372 +4373 +4374 +4375 +4376 +4377 +4378 +4379 +4380 +4381 +4382 +4383 +4384 +4385 +4386 +4387 +4388 +4389 +4390 +4391 +4392 +4393 +4394 +4395 +4396 +4397 +4398 +4399 +4400 +4401 +4402 +4403 +4404 +4405 +4406 +4407 +4408 +4409 +4410 +4411 +4412 +4413 +4414 +4415 +4416 +4417 +4418 +4419 +4420 +4421 +4422 +4423 +4424 +4425 +4426 +4427 +4428 +4429 +4430 +4431 +4432 +4433 +4434 +4435 +4436 +4437 +4438 +4439 +4440 +4441 +4442 +4443 +4444 +4445 +4446 +4447 +4448 +4449 +4450 +4451 +4452 +4453 +4454 +4455 +4456 +4457 +4458 +4459 +4460 +4461 +4462 +4463 +4464 +4465 +4466 +4467 +4468 +4469 +4470 +4471 +4472 +4473 +4474 +4475 +4476 +4477 +4478 +4479 +4480 +4481 +4482 +4483 +4484 +4485 +4486 +4487 +4488 +4489 +4490 +4491 +4492 +4493 +4494 +4495 +4496 +4497 +4498 +4499 +4500 +4501 +4502 +4503 +4504 +4505 +4506 +4507 +4508 +4509 +4510 +4511 +4512 +4513 +4514 +4515 +4516 +4517 +4518 +4519 +4520 +4521 +4522 +4523 +4524 +4525 +4526 +4527 +4528 +4529 +4530 +4531 +4532 +4533 +4534 +4535 +4536 +4537 +4538 +4539 +4540 +4541 +4542 +4543 +4544 +4545 +4546 +4547 +4548 +4549 +4550 +4551 +4552 +4553 +4554 +4555 +4556 +4557 +4558 +4559 +4560 +4561 +4562 +4563 +4564 +4565 +4566 +4567 +4568 +4569 +4570 +4571 +4572 +4573 +4574 +4575 +4576 +4577 +4578 +4579 +4580 +4581 +4582 +4583 +4584 +4585 +4586 +4587 +4588 +4589 +4590 +4591 +4592 +4593 +4594 +4595 +4596 +4597 +4598 +4599 +4600 +4601 +4602 +4603 +4604 +4605 +4606 +4607 +4608 +4609 +4610 +4611 +4612 +4613 +4614 +4615 +4616 +4617 +4618 +4619 +4620 +4621 +4622 +4623 +4624 +4625 +4626 +4627 +4628 +4629 +4630 +4631 +4632 +4633 +4634 +4635 +4636 +4637 +4638 +4639 +4640 +4641 +4642 +4643 +4644 +4645 +4646 +4647 +4648 +4649 +4650 +4651 +4652 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ee_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T22:00:12.606077.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp102 : array +tmp104 : array +tmp106 : array +tmp107 : array +tmp108 : array +tmp116 : array +tmp118 : array +tmp12 : array +tmp120 : array +tmp123 : array +tmp14 : array +tmp140 : array +tmp142 : array +tmp144 : array +tmp15 : array +tmp153 : array +tmp156 : array +tmp16 : array +tmp167 : array +tmp168 : array +tmp169 : array +tmp179 : array +tmp18 : array +tmp180 : array +tmp181 : array +tmp199 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp209 : array +tmp211 : array +tmp213 : array +tmp214 : array +tmp215 : array +tmp221 : array +tmp222 : array +tmp224 : array +tmp228 : array +tmp229 : array +tmp23 : array +tmp230 : array +tmp235 : array +tmp236 : array +tmp237 : array +tmp239 : array +tmp25 : array +tmp250 : array +tmp251 : array +tmp252 : array +tmp256 : array +tmp257 : array +tmp260 : array +tmp263 : array +tmp265 : array +tmp267 : array +tmp269 : array +tmp271 : array +tmp273 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp281 : array +tmp282 : array +tmp283 : array +tmp284 : array +tmp285 : array +tmp286 : array +tmp293 : array +tmp295 : array +tmp297 : array +tmp299 : array +tmp302 : array +tmp304 : array +tmp306 : array +tmp308 : array +tmp313 : array +tmp314 : array +tmp315 : array +tmp319 : array +tmp320 : array +tmp321 : array +tmp327 : array +tmp328 : array +tmp329 : array +tmp331 : array +tmp337 : array +tmp338 : array +tmp339 : array +tmp343 : array +tmp344 : array +tmp345 : array +tmp349 : array +tmp351 : array +tmp366 : array +tmp369 : array +tmp377 : array +tmp378 : array +tmp379 : array +tmp39 : array +tmp394 : array +tmp395 : array +tmp396 : array +tmp399 : array +tmp4 : array +tmp401 : array +tmp402 : array +tmp403 : array +tmp404 : array +tmp405 : array +tmp407 : array +tmp408 : array +tmp409 : array +tmp411 : array +tmp412 : array +tmp416 : array +tmp417 : array +tmp418 : array +tmp42 : array +tmp420 : array +tmp421 : array +tmp422 : array +tmp427 : array +tmp428 : array +tmp429 : array +tmp43 : array +tmp432 : array +tmp433 : array +tmp437 : array +tmp439 : array +tmp44 : array +tmp443 : array +tmp444 : array +tmp445 : array +tmp446 : array +tmp45 : array +tmp457 : array +tmp458 : array +tmp459 : array +tmp46 : array +tmp460 : array +tmp461 : array +tmp463 : array +tmp465 : array +tmp467 : array +tmp469 : array +tmp47 : array +tmp471 : array +tmp473 : array +tmp474 : array +tmp475 : array +tmp476 : array +tmp477 : array +tmp478 : array +tmp479 : array +tmp48 : array +tmp484 : array +tmp490 : array +tmp491 : array +tmp494 : array +tmp495 : array +tmp497 : array +tmp498 : array +tmp499 : array +tmp5 : array +tmp50 : array +tmp500 : array +tmp502 : array +tmp503 : array +tmp506 : array +tmp507 : array +tmp509 : array +tmp511 : array +tmp513 : array +tmp515 : array +tmp516 : array +tmp518 : array +tmp519 : array +tmp52 : array +tmp521 : array +tmp523 : array +tmp525 : array +tmp526 : array +tmp527 : array +tmp532 : array +tmp534 : array +tmp536 : array +tmp539 : array +tmp54 : array +tmp551 : array +tmp553 : array +tmp555 : array +tmp56 : array +tmp566 : array +tmp57 : array +tmp577 : array +tmp58 : array +tmp6 : array +tmp609 : array +tmp611 : array +tmp613 : array +tmp620 : array +tmp622 : array +tmp626 : array +tmp631 : array +tmp633 : array +tmp651 : array +tmp653 : array +tmp655 : array +tmp66 : array +tmp669 : array +tmp67 : array +tmp671 : array +tmp673 : array +tmp675 : array +tmp678 : array +tmp68 : array +tmp680 : array +tmp682 : array +tmp79 : array +tmp81 : array +tmp89 : array +tmp92 : array +tmp93 : array +tmp94 : array +tmp95 : array +tmp96 : array +tmp97 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 4654 +4655 +4656 +4657 +4658 +4659 +4660 +4661 +4662 +4663 +4664 +4665 +4666 +4667 +4668 +4669 +4670 +4671 +4672 +4673 +4674 +4675 +4676 +4677 +4678 +4679 +4680 +4681 +4682 +4683 +4684 +4685 +4686 +4687 +4688 +4689 +4690 +4691 +4692 +4693 +4694 +4695 +4696 +4697 +4698 +4699 +4700 +4701 +4702 +4703 +4704 +4705 +4706 +4707 +4708 +4709 +4710 +4711 +4712 +4713 +4714 +4715 +4716 +4717 +4718 +4719 +4720 +4721 +4722 +4723 +4724 +4725 +4726 +4727 +4728 +4729 +4730 +4731 +4732 +4733 +4734 +4735 +4736 +4737 +4738 +4739 +4740 +4741 +4742 +4743 +4744 +4745 +4746 +4747 +4748 +4749 +4750 +4751 +4752 +4753 +4754 +4755 +4756 +4757 +4758 +4759 +4760 +4761 +4762 +4763 +4764 +4765 +4766 +4767 +4768 +4769 +4770 +4771 +4772 +4773 +4774 +4775 +4776 +4777 +4778 +4779 +4780 +4781 +4782 +4783 +4784 +4785 +4786 +4787 +4788 +4789 +4790 +4791 +4792 +4793 +4794 +4795 +4796 +4797 +4798 +4799 +4800 +4801 +4802 +4803 +4804 +4805 +4806 +4807 +4808 +4809 +4810 +4811 +4812 +4813 +4814 +4815 +4816 +4817 +4818 +4819 +4820 +4821 +4822 +4823 +4824 +4825 +4826 +4827 +4828 +4829 +4830 +4831 +4832 +4833 +4834 +4835 +4836 +4837 +4838 +4839 +4840 +4841 +4842 +4843 +4844 +4845 +4846 +4847 +4848 +4849 +4850 +4851 +4852 +4853 +4854 +4855 +4856 +4857 +4858 +4859 +4860 +4861 +4862 +4863 +4864 +4865 +4866 +4867 +4868 +4869 +4870 +4871 +4872 +4873 +4874 +4875 +4876 +4877 +4878 +4879 +4880 +4881 +4882 +4883 +4884 +4885 +4886 +4887 +4888 +4889 +4890 +4891 +4892 +4893 +4894 +4895 +4896 +4897 +4898 +4899 +4900 +4901 +4902 +4903 +4904 +4905 +4906 +4907 +4908 +4909 +4910 +4911 +4912 +4913 +4914 +4915 +4916 +4917 +4918 +4919 +4920 +4921 +4922 +4923 +4924 +4925 +4926 +4927 +4928 +4929 +4930 +4931 +4932 +4933 +4934 +4935 +4936 +4937 +4938 +4939 +4940 +4941 +4942 +4943 +4944 +4945 +4946 +4947 +4948 +4949 +4950 +4951 +4952 +4953 +4954 +4955 +4956 +4957 +4958 +4959 +4960 +4961 +4962 +4963 +4964 +4965 +4966 +4967 +4968 +4969 +4970 +4971 +4972 +4973 +4974 +4975 +4976 +4977 +4978 +4979 +4980 +4981 +4982 +4983 +4984 +4985 +4986 +4987 +4988 +4989 +4990 +4991 +4992 +4993 +4994 +4995 +4996 +4997 +4998 +4999 +5000 +5001 +5002 +5003 +5004 +5005 +5006 +5007 +5008 +5009 +5010 +5011 +5012 +5013 +5014 +5015 +5016 +5017 +5018 +5019 +5020 +5021 +5022 +5023 +5024 +5025 +5026 +5027 +5028 +5029 +5030 +5031 +5032 +5033 +5034 +5035 +5036 +5037 +5038 +5039 +5040 +5041 +5042 +5043 +5044 +5045 +5046 +5047 +5048 +5049 +5050 +5051 +5052 +5053 +5054 +5055 +5056 +5057 +5058 +5059 +5060 +5061 +5062 +5063 +5064 +5065 +5066 +5067 +5068 +5069 +5070 +5071 +5072 +5073 +5074 +5075 +5076 +5077 +5078 +5079 +5080 +5081 +5082 +5083 +5084 +5085 +5086 +5087 +5088 +5089 +5090 +5091 +5092 +5093 +5094 +5095 +5096 +5097 +5098 +5099 +5100 +5101 +5102 +5103 +5104 +5105 +5106 +5107 +5108 +5109 +5110 +5111 +5112 +5113 +5114 +5115 +5116 +5117 +5118 +5119 +5120 +5121 +5122 +5123 +5124 +5125 +5126 +5127 +5128 +5129 +5130 +5131 +5132 +5133 +5134 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_matvec_ee(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-12T22:00:12.834848.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 5136 +5137 +5138 +5139 +5140 +5141 +5142 +5143 +5144 +5145 +5146 +5147 +5148 +5149 +5150 +5151 +5152 +5153 +5154 +5155 +5156 +5157 +5158 +5159 +5160 +5161 +5162 +5163 +5164 +5165 +5166 +5167 +5168 +5169 +5170 +5171 +5172 +5173 +5174 +5175 +5176 +5177 +5178 +5179 +5180 +5181 +5182 +5183 +5184 +5185 +5186 +5187 +5188 +5189 +5190 +5191 +5192 +5193 +5194 +5195 +5196 +5197 +5198 +5199 +5200 +5201 +5202 +5203 +5204 +5205 +5206 +5207 +5208 +5209 +5210 +5211 +5212 +5213 +5214 +5215 +5216 +5217 +5218 +5219 +5220 +5221 +5222 +5223 +5224 +5225 +5226 +5227 +5228 +5229 +5230 +5231 +5232 +5233 +5234 +5235 +5236 +5237 +5238 +5239 +5240 +5241 +5242 +5243 +5244 +5245 +5246 +5247 +5248 +5249 +5250 +5251 +5252 +5253 +5254 +5255 +5256 +5257 +5258 +5259 +5260 +5261 +5262 +5263 +5264 +5265 +5266 +5267 +5268 +5269 +5270 +5271 +5272 +5273 +5274 +5275 +5276 +5277 +5278 +5279 +5280 +5281 +5282 +5283 +5284 +5285 +5286 +5287 +5288 +5289 +5290 +5291 +5292 +5293 +5294 +5295 +5296 +5297 +5298 +5299 +5300 +5301 +5302 +5303 +5304 +5305 +5306 +5307 +5308 +5309 +5310 +5311 +5312 +5313 +5314 +5315 +5316 +5317 +5318 +5319 +5320 +5321 +5322 +5323 +5324 +5325 +5326 +5327 +5328 +5329 +5330 +5331 +5332 +5333 +5334 +5335 +5336 +5337 +5338 +5339 +5340 +5341 +5342 +5343 +5344 +5345 +5346 +5347 +5348 +5349 +5350 +5351 +5352 +5353 +5354 +5355 +5356 +5357 +5358 +5359 +5360 +5361 +5362 +5363 +5364 +5365 +5366 +5367 +5368 +5369 +5370 +5371 +5372 +5373 +5374 +5375 +5376 +5377 +5378 +5379 +5380 +5381 +5382 +5383 +5384 +5385 +5386 +5387 +5388 +5389 +5390 +5391 +5392 +5393 +5394 +5395 +5396 +5397 +5398 +5399 +5400 +5401 +5402 +5403 +5404 +5405 +5406 +5407 +5408 +5409 +5410 +5411 +5412 +5413 +5414 +5415 +5416 +5417 +5418 +5419 +5420 +5421 +5422 +5423 +5424 +5425 +5426 +5427 +5428 +5429 +5430 +5431 +5432 +5433 +5434 +5435 +5436 +5437 +5438 +5439 +5440 +5441 +5442 +5443 +5444 +5445 +5446 +5447 +5448 +5449 +5450 +5451 +5452 +5453 +5454 +5455 +5456 +5457 +5458 +5459 +5460 +5461 +5462 +5463 +5464 +5465 +5466 +5467 +5468 +5469 +5470 +5471 +5472 +5473 +5474 +5475 +5476 +5477 +5478 +5479 +5480 +5481 +5482 +5483 +5484 +5485 +5486 +5487 +5488 +5489 +5490 +5491 +5492 +5493 +5494 +5495 +5496 +5497 +5498 +5499 +5500 +5501 +5502 +5503 +5504 +5505 +5506 +5507 +5508 +5509 +5510 +5511 +5512 +5513 +5514 +5515 +5516 +5517 +5518 +5519 +5520 +5521 +5522 +5523 +5524 +5525 +5526 +5527 +5528 +5529 +5530 +5531 +5532 +5533 +5534 +5535 +5536 +5537 +5538 +5539 +5540 +5541 +5542 +5543 +5544 +5545 +5546 +5547 +5548 +5549 +5550 +5551 +5552 +5553 +5554 +5555 +5556 +5557 +5558 +5559 +5560 +5561 +5562 +5563 +5564 +5565 +5566 +5567 +5568 +5569 +5570 +5571 +5572 +5573 +5574 +5575 +5576 +5577 +5578 +5579 +5580 +5581 +5582 +5583 +5584 +5585 +5586 +5587 +5588 +5589 +5590 +5591 +5592 +5593 +5594 +5595 +5596 +5597 +5598 +5599 +5600 +5601 +5602 +5603 +5604 +5605 +5606 +5607 +5608 +5609 +5610 +5611 +5612 +5613 +5614 +5615 +5616 +5617 +5618 +5619 +5620 +5621 +5622 +5623 +5624 +5625 +5626 +5627 +5628 +5629 +5630 +5631 +5632 +5633 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+5800 +5801 +5802 +5803 +5804 +5805 +5806 +5807 +5808 +5809 +5810 +5811 +5812 +5813 +5814 +5815 +5816 +5817 +5818 +5819 +5820 +5821 +5822 +5823 +5824 +5825 +5826 +5827 +5828 +5829 +5830 +5831 +5832 +5833 +5834 +5835 +5836 +5837 +5838 +5839 +5840 +5841 +5842 +5843 +5844 +5845 +5846 +5847 +5848 +5849 +5850 +5851 +5852 +5853 +5854 +5855 +5856 +5857 +5858 +5859 +5860 +5861 +5862 +5863 +5864 +5865 +5866 +5867 +5868 +5869 +5870 +5871 +5872 +5873 +5874 +5875 +5876 +5877 +5878 +5879 +5880 +5881 +5882 +5883 +5884 +5885 +5886 +5887 +5888 +5889 +5890 +5891 +5892 +5893 +5894 +5895 +5896 +5897 +5898 +5899 +5900 +5901 +5902 +5903 +5904 +5905 +5906 +5907 +5908 +5909 +5910 +5911 +5912 +5913 +5914 +5915 +5916 +5917 +5918 +5919 +5920 +5921 +5922 +5923 +5924 +5925 +5926 +5927 +5928 +5929 +5930 +5931 +5932 +5933 +5934 +5935 +5936 +5937 +5938 +5939 +5940 +5941 +5942 +5943 +5944 +5945 +5946 +5947 +5948 +5949 +5950 +5951 +5952 +5953 +5954 +5955 +5956 +5957 +5958 +5959 +5960 +5961 +5962 +5963 +5964 +5965 +5966 +5967 +5968 +5969 +5970 +5971 +5972 +5973 +5974 +5975 +5976 +5977 +5978 +5979 +5980 +5981 +5982 +5983 +5984 +5985 +5986 +5987 +5988 +5989 +5990 +5991 +5992 +5993 +5994 +5995 +5996 +5997 +5998 +5999 +6000 +6001 +6002 +6003 +6004 +6005 +6006 +6007 +6008 +6009 +6010 +6011 +6012 +6013 +6014 +6015 +6016 +6017 +6018 +6019 +6020 +6021 +6022 +6023 +6024 +6025 +6026 +6027 +6028 +6029 +6030 +6031 +6032 +6033 +6034 +6035 +6036 +6037 +6038 +6039 +6040 +6041 +6042 +6043 +6044 +6045 +6046 +6047 +6048 +6049 +6050 +6051 +6052 +6053 +6054 +6055 +6056 +6057 +6058 +6059 +6060 +6061 +6062 +6063 +6064 +6065 +6066 +6067 +6068 +6069 +6070 +6071 +6072 +6073 +6074 +6075 +6076 +6077 +6078 +6079 +6080 +6081 +6082 +6083 +6084 +6085 +6086 +6087 +6088 +6089 +6090 +6091 +6092 +6093 +6094 +6095 +6096 +6097 +6098 +6099 +6100 +6101 +6102 +6103 +6104 +6105 +6106 +6107 +6108 +6109 +6110 +6111 +6112 +6113 +6114 +6115 +6116 +6117 +6118 +6119 +6120 +6121 +6122 +6123 +6124 +6125 +6126 +6127 +6128 +6129 +6130 +6131 +6132 +6133 +6134 +6135 +6136 +6137 +6138 +6139 +6140 +6141 +6142 +6143 +6144 +6145 +6146 +6147 +6148 +6149 +6150 +6151 +6152 +6153 +6154 +6155 +6156 +6157 +6158 +6159 +6160 +6161 +6162 +6163 +6164 +6165 +6166 +6167 +6168 +6169 +6170 +6171 +6172 +6173 +6174 +6175 +6176 +6177 +6178 +6179 +6180 +6181 +6182 +6183 +6184 +6185 +6186 +6187 +6188 +6189 +6190 +6191 +6192 +6193 +6194 +6195 +6196 +6197 +6198 +6199 +6200 +6201 +6202 +6203 +6204 +6205 +6206 +6207 +6208 +6209 +6210 +6211 +6212 +6213 +6214 +6215 +6216 +6217 +6218 +6219 +6220 +6221 +6222 +6223 +6224 +6225 +6226 +6227 +6228 +6229 +6230 +6231 +6232 +6233 +6234 +6235 +6236 +6237 +6238 +6239 +6240 +6241 +6242 +6243 +6244 +6245 +6246 +6247 +6248 +6249 +6250 +6251 +6252 +6253 +6254 +6255 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:23:01.202553.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp101 : array +tmp103 : array +tmp105 : array +tmp107 : array +tmp109 : array +tmp11 : array +tmp111 : array +tmp113 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp120 : array +tmp122 : array +tmp124 : array +tmp125 : array +tmp127 : array +tmp129 : array +tmp13 : array +tmp130 : array +tmp132 : array +tmp133 : array +tmp135 : array +tmp137 : array +tmp138 : array +tmp140 : array +tmp141 : array +tmp143 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp149 : array +tmp15 : array +tmp151 : array +tmp152 : array +tmp154 : array +tmp155 : array +tmp156 : array +tmp157 : array +tmp159 : array +tmp161 : array +tmp162 : array +tmp163 : array +tmp164 : array +tmp165 : array +tmp167 : array +tmp168 : array +tmp169 : array +tmp17 : array +tmp170 : array +tmp172 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp181 : array +tmp182 : array +tmp184 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp188 : array +tmp189 : array +tmp19 : array +tmp190 : array +tmp191 : array +tmp193 : array +tmp194 : array +tmp196 : array +tmp197 : array +tmp199 : array +tmp2 : array +tmp201 : array +tmp203 : array +tmp204 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp209 : array +tmp21 : array +tmp210 : array +tmp211 : array +tmp212 : array +tmp214 : array +tmp215 : array +tmp22 : array +tmp223 : array +tmp225 : array +tmp230 : array +tmp232 : array +tmp238 : array +tmp240 : array +tmp247 : array +tmp248 : array +tmp25 : array +tmp250 : array +tmp251 : array +tmp253 : array +tmp254 : array +tmp256 : array +tmp26 : array +tmp262 : array +tmp264 : array +tmp27 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp28 : array +tmp281 : array +tmp283 : array +tmp285 : array +tmp291 : array +tmp292 : array +tmp294 : array +tmp295 : array +tmp297 : array +tmp299 : array +tmp30 : array +tmp301 : array +tmp306 : array +tmp307 : array +tmp309 : array +tmp314 : array +tmp315 : array +tmp317 : array +tmp319 : array +tmp32 : array +tmp320 : array +tmp324 : array +tmp325 : array +tmp327 : array +tmp328 : array +tmp333 : array +tmp334 : array +tmp336 : array +tmp34 : array +tmp346 : array +tmp349 : array +tmp351 : array +tmp353 : array +tmp355 : array +tmp357 : array +tmp359 : array +tmp36 : array +tmp361 : array +tmp37 : array +tmp38 : array +tmp39 : array +tmp391 : array +tmp393 : array +tmp4 : array +tmp41 : array +tmp422 : array +tmp425 : array +tmp426 : array +tmp428 : array +tmp43 : array +tmp430 : array +tmp432 : array +tmp434 : array +tmp436 : array +tmp438 : array +tmp449 : array +tmp45 : array +tmp451 : array +tmp453 : array +tmp46 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp61 : array +tmp62 : array +tmp64 : array +tmp65 : array +tmp66 : array +tmp68 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp76 : array +tmp78 : array +tmp8 : array +tmp80 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp86 : array +tmp88 : array +tmp89 : array +tmp90 : array +tmp92 : array +tmp94 : array +tmp96 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 6257 +6258 +6259 +6260 +6261 +6262 +6263 +6264 +6265 +6266 +6267 +6268 +6269 +6270 +6271 +6272 +6273 +6274 +6275 +6276 +6277 +6278 +6279 +6280 +6281 +6282 +6283 +6284 +6285 +6286 +6287 +6288 +6289 +6290 +6291 +6292 +6293 +6294 +6295 +6296 +6297 +6298 +6299 +6300 +6301 +6302 +6303 +6304 +6305 +6306 +6307 +6308 +6309 +6310 +6311 +6312 +6313 +6314 +6315 +6316 +6317 +6318 +6319 +6320 +6321 +6322 +6323 +6324 +6325 +6326 +6327 +6328 +6329 +6330 +6331 +6332 +6333 +6334 +6335 +6336 +6337 +6338 +6339 +6340 +6341 +6342 +6343 +6344 +6345 +6346 +6347 +6348 +6349 +6350 +6351 +6352 +6353 +6354 +6355 +6356 +6357 +6358 +6359 +6360 +6361 +6362 +6363 +6364 +6365 +6366 +6367 +6368 +6369 +6370 +6371 +6372 +6373 +6374 +6375 +6376 +6377 +6378 +6379 +6380 +6381 +6382 +6383 +6384 +6385 +6386 +6387 +6388 +6389 +6390 +6391 +6392 +6393 +6394 +6395 +6396 +6397 +6398 +6399 +6400 +6401 +6402 +6403 +6404 +6405 +6406 +6407 +6408 +6409 +6410 +6411 +6412 +6413 +6414 +6415 +6416 +6417 +6418 +6419 +6420 +6421 +6422 +6423 +6424 +6425 +6426 +6427 +6428 +6429 +6430 +6431 +6432 +6433 +6434 +6435 +6436 +6437 +6438 +6439 +6440 +6441 +6442 +6443 +6444 +6445 +6446 +6447 +6448 +6449 +6450 +6451 +6452 +6453 +6454 +6455 +6456 +6457 +6458 +6459 +6460 +6461 +6462 +6463 +6464 +6465 +6466 +6467 +6468 +6469 +6470 +6471 +6472 +6473 +6474 +6475 +6476 +6477 +6478 +6479 +6480 +6481 +6482 +6483 +6484 +6485 +6486 +6487 +6488 +6489 +6490 +6491 +6492 +6493 +6494 +6495 +6496 +6497 +6498 +6499 +6500 +6501 +6502 +6503 +6504 +6505 +6506 +6507 +6508 +6509 +6510 +6511 +6512 +6513 +6514 +6515 +6516 +6517 +6518 +6519 +6520 +6521 +6522 +6523 +6524 +6525 +6526 +6527 +6528 +6529 +6530 +6531 +6532 +6533 +6534 +6535 +6536 +6537 +6538 +6539 +6540 +6541 +6542 +6543 +6544 +6545 +6546 +6547 +6548 +6549 +6550 +6551 +6552 +6553 +6554 +6555 +6556 +6557 +6558 +6559 +6560 +6561 +6562 +6563 +6564 +6565 +6566 +6567 +6568 +6569 +6570 +6571 +6572 +6573 +6574 +6575 +6576 +6577 +6578 +6579 +6580 +6581 +6582 +6583 +6584 +6585 +6586 +6587 +6588 +6589 +6590 +6591 +6592 +6593 +6594 +6595 +6596 +6597 +6598 +6599 +6600 +6601 +6602 +6603 +6604 +6605 +6606 +6607 +6608 +6609 +6610 +6611 +6612 +6613 +6614 +6615 +6616 +6617 +6618 +6619 +6620 +6621 +6622 +6623 +6624 +6625 +6626 +6627 +6628 +6629 +6630 +6631 +6632 +6633 +6634 +6635 +6636 +6637 +6638 +6639 +6640 +6641 +6642 +6643 +6644 +6645 +6646 +6647 +6648 +6649 +6650 +6651 +6652 +6653 +6654 +6655 +6656 +6657 +6658 +6659 +6660 +6661 +6662 +6663 +6664 +6665 +6666 +6667 +6668 +6669 +6670 +6671 +6672 +6673 +6674 +6675 +6676 +6677 +6678 +6679 +6680 +6681 +6682 +6683 +6684 +6685 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:23:01.304389.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 6687 +6688 +6689 +6690 +6691 +6692 +6693 +6694 +6695 +6696 +6697 +6698 +6699 +6700 +6701 +6702 +6703 +6704 +6705 +6706 +6707 +6708 +6709 +6710 +6711 +6712 +6713 +6714 +6715 +6716 +6717 +6718 +6719 +6720 +6721 +6722 +6723 +6724 +6725 +6726 +6727 +6728 +6729 +6730 +6731 +6732 +6733 +6734 +6735 +6736 +6737 +6738 +6739 +6740 +6741 +6742 +6743 +6744 +6745 +6746 +6747 +6748 +6749 +6750 +6751 +6752 +6753 +6754 +6755 +6756 +6757 +6758 +6759 +6760 +6761 +6762 +6763 +6764 +6765 +6766 +6767 +6768 +6769 +6770 +6771 +6772 +6773 +6774 +6775 +6776 +6777 +6778 +6779 +6780 +6781 +6782 +6783 +6784 +6785 +6786 +6787 +6788 +6789 +6790 +6791 +6792 +6793 +6794 +6795 +6796 +6797 +6798 +6799 +6800 +6801 +6802 +6803 +6804 +6805 +6806 +6807 +6808 +6809 +6810 +6811 +6812 +6813 +6814 +6815 +6816 +6817 +6818 +6819 +6820 +6821 +6822 +6823 +6824 +6825 +6826 +6827 +6828 +6829 +6830 +6831 +6832 +6833 +6834 +6835 +6836 +6837 +6838 +6839 +6840 +6841 +6842 +6843 +6844 +6845 +6846 +6847 +6848 +6849 +6850 +6851 +6852 +6853 +6854 +6855 +6856 +6857 +6858 +6859 +6860 +6861 +6862 +6863 +6864 +6865 +6866 +6867 +6868 +6869 +6870 +6871 +6872 +6873 +6874 +6875 +6876 +6877 +6878 +6879 +6880 +6881 +6882 +6883 +6884 +6885 +6886 +6887 +6888 +6889 +6890 +6891 +6892 +6893 +6894 +6895 +6896 +6897 +6898 +6899 +6900 +6901 +6902 +6903 +6904 +6905 +6906 +6907 +6908 +6909 +6910 +6911 +6912 +6913 +6914 +6915 +6916 +6917 +6918 +6919 +6920 +6921 +6922 +6923 +6924 +6925 +6926 +6927 +6928 +6929 +6930 +6931 +6932 +6933 +6934 +6935 +6936 +6937 +6938 +6939 +6940 +6941 +6942 +6943 +6944 +6945 +6946 +6947 +6948 +6949 +6950 +6951 +6952 +6953 +6954 +6955 +6956 +6957 +6958 +6959 +6960 +6961 +6962 +6963 +6964 +6965 +6966 +6967 +6968 +6969 +6970 +6971 +6972 +6973 +6974 +6975 +6976 +6977 +6978 +6979 +6980 +6981 +6982 +6983 +6984 +6985 +6986 +6987 +6988 +6989 +6990 +6991 +6992 +6993 +6994 +6995 +6996 +6997 +6998 +6999 +7000 +7001 +7002 +7003 +7004 +7005 +7006 +7007 +7008 +7009 +7010 +7011 +7012 +7013 +7014 +7015 +7016 +7017 +7018 +7019 +7020 +7021 +7022 +7023 +7024 +7025 +7026 +7027 +7028 +7029 +7030 +7031 +7032 +7033 +7034 +7035 +7036 +7037 +7038 +7039 +7040 +7041 +7042 +7043 +7044 +7045 +7046 +7047 +7048 +7049 +7050 +7051 +7052 +7053 +7054 +7055 +7056 +7057 +7058 +7059 +7060 +7061 +7062 +7063 +7064 +7065 +7066 +7067 +7068 +7069 +7070 +7071 +7072 +7073 +7074 +7075 +7076 +7077 +7078 +7079 +7080 +7081 +7082 +7083 +7084 +7085 +7086 +7087 +7088 +7089 +7090 +7091 +7092 +7093 +7094 +7095 +7096 +7097 +7098 +7099 +7100 +7101 +7102 +7103 +7104 +7105 +7106 +7107 +7108 +7109 +7110 +7111 +7112 +7113 +7114 +7115 +7116 +7117 +7118 +7119 +7120 +7121 +7122 +7123 +7124 +7125 +7126 +7127 +7128 +7129 +7130 +7131 +7132 +7133 +7134 +7135 +7136 +7137 +7138 +7139 +7140 +7141 +7142 +7143 +7144 +7145 +7146 +7147 +7148 +7149 +7150 +7151 +7152 +7153 +7154 +7155 +7156 +7157 +7158 +7159 +7160 +7161 +7162 +7163 +7164 +7165 +7166 +7167 +7168 +7169 +7170 +7171 +7172 +7173 +7174 +7175 +7176 +7177 +7178 +7179 +7180 +7181 +7182 +7183 +7184 +7185 +7186 +7187 +7188 +7189 +7190 +7191 +7192 +7193 +7194 +7195 +7196 +7197 +7198 +7199 +7200 +7201 +7202 +7203 +7204 +7205 +7206 +7207 +7208 +7209 +7210 +7211 +7212 +7213 +7214 +7215 +7216 +7217 +7218 +7219 +7220 +7221 +7222 +7223 +7224 +7225 +7226 +7227 +7228 +7229 +7230 +7231 +7232 +7233 +7234 +7235 +7236 +7237 +7238 +7239 +7240 +7241 +7242 +7243 +7244 +7245 +7246 +7247 +7248 +7249 +7250 +7251 +7252 +7253 +7254 +7255 +7256 +7257 +7258 +7259 +7260 +7261 +7262 +7263 +7264 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:25:19.852199.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp101 : array +tmp103 : array +tmp11 : array +tmp111 : array +tmp112 : array +tmp114 : array +tmp115 : array +tmp117 : array +tmp118 : array +tmp120 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp128 : array +tmp13 : array +tmp130 : array +tmp131 : array +tmp133 : array +tmp134 : array +tmp136 : array +tmp137 : array +tmp139 : array +tmp141 : array +tmp142 : array +tmp144 : array +tmp145 : array +tmp147 : array +tmp149 : array +tmp150 : array +tmp151 : array +tmp153 : array +tmp154 : array +tmp156 : array +tmp157 : array +tmp158 : array +tmp159 : array +tmp160 : array +tmp161 : array +tmp163 : array +tmp164 : array +tmp169 : array +tmp171 : array +tmp173 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp181 : array +tmp183 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp188 : array +tmp19 : array +tmp190 : array +tmp191 : array +tmp193 : array +tmp194 : array +tmp195 : array +tmp196 : array +tmp197 : array +tmp198 : array +tmp2 : array +tmp20 : array +tmp200 : array +tmp201 : array +tmp22 : array +tmp226 : array +tmp228 : array +tmp23 : array +tmp230 : array +tmp232 : array +tmp238 : array +tmp240 : array +tmp246 : array +tmp247 : array +tmp249 : array +tmp250 : array +tmp252 : array +tmp254 : array +tmp256 : array +tmp26 : array +tmp27 : array +tmp276 : array +tmp278 : array +tmp28 : array +tmp284 : array +tmp285 : array +tmp287 : array +tmp288 : array +tmp29 : array +tmp290 : array +tmp292 : array +tmp294 : array +tmp305 : array +tmp307 : array +tmp309 : array +tmp31 : array +tmp310 : array +tmp33 : array +tmp34 : array +tmp35 : array +tmp36 : array +tmp4 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp51 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp59 : array +tmp61 : array +tmp63 : array +tmp65 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp73 : array +tmp74 : array +tmp76 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp81 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp86 : array +tmp88 : array +tmp89 : array +tmp90 : array +tmp92 : array +tmp94 : array +tmp96 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 7266 +7267 +7268 +7269 +7270 +7271 +7272 +7273 +7274 +7275 +7276 +7277 +7278 +7279 +7280 +7281 +7282 +7283 +7284 +7285 +7286 +7287 +7288 +7289 +7290 +7291 +7292 +7293 +7294 +7295 +7296 +7297 +7298 +7299 +7300 +7301 +7302 +7303 +7304 +7305 +7306 +7307 +7308 +7309 +7310 +7311 +7312 +7313 +7314 +7315 +7316 +7317 +7318 +7319 +7320 +7321 +7322 +7323 +7324 +7325 +7326 +7327 +7328 +7329 +7330 +7331 +7332 +7333 +7334 +7335 +7336 +7337 +7338 +7339 +7340 +7341 +7342 +7343 +7344 +7345 +7346 +7347 +7348 +7349 +7350 +7351 +7352 +7353 +7354 +7355 +7356 +7357 +7358 +7359 +7360 +7361 +7362 +7363 +7364 +7365 +7366 +7367 +7368 +7369 +7370 +7371 +7372 +7373 +7374 +7375 +7376 +7377 +7378 +7379 +7380 +7381 +7382 +7383 +7384 +7385 +7386 +7387 +7388 +7389 +7390 +7391 +7392 +7393 +7394 +7395 +7396 +7397 +7398 +7399 +7400 +7401 +7402 +7403 +7404 +7405 +7406 +7407 +7408 +7409 +7410 +7411 +7412 +7413 +7414 +7415 +7416 +7417 +7418 +7419 +7420 +7421 +7422 +7423 +7424 +7425 +7426 +7427 +7428 +7429 +7430 +7431 +7432 +7433 +7434 +7435 +7436 +7437 +7438 +7439 +7440 +7441 +7442 +7443 +7444 +7445 +7446 +7447 +7448 +7449 +7450 +7451 +7452 +7453 +7454 +7455 +7456 +7457 +7458 +7459 +7460 +7461 +7462 +7463 +7464 +7465 +7466 +7467 +7468 +7469 +7470 +7471 +7472 +7473 +7474 +7475 +7476 +7477 +7478 +7479 +7480 +7481 +7482 +7483 +7484 +7485 +7486 +7487 +7488 +7489 +7490 +7491 +7492 +7493 +7494 +7495 +7496 +7497 +7498 +7499 +7500 +7501 +7502 +7503 +7504 +7505 +7506 +7507 +7508 +7509 +7510 +7511 +7512 +7513 +7514 +7515 +7516 +7517 +7518 +7519 +7520 +7521 +7522 +7523 +7524 +7525 +7526 +7527 +7528 +7529 +7530 +7531 +7532 +7533 +7534 +7535 +7536 +7537 +7538 +7539 +7540 +7541 +7542 +7543 +7544 +7545 +7546 +7547 +7548 +7549 +7550 +7551 +7552 +7553 +7554 +7555 +7556 +7557 +7558 +7559 +7560 +7561 +7562 +7563 +7564 +7565 +7566 +7567 +7568 +7569 +7570 +7571 +7572 +7573 +7574 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UCCSD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-13T22:25:19.936973.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UCCSD.py
+ 7576 +7577 +7578 +7579 +7580 +7581 +7582 +7583 +7584 +7585 +7586 +7587 +7588 +7589 +7590 +7591 +7592 +7593 +7594 +7595 +7596 +7597 +7598 +7599 +7600 +7601 +7602 +7603 +7604 +7605 +7606 +7607 +7608 +7609 +7610 +7611 +7612 +7613 +7614 +7615 +7616 +7617 +7618 +7619 +7620 +7621 +7622 +7623 +7624 +7625 +7626 +7627 +7628 +7629 +7630 +7631 +7632 +7633 +7634 +7635 +7636 +7637 +7638 +7639 +7640 +7641 +7642 +7643 +7644 +7645 +7646 +7647 +7648 +7649 +7650 +7651 +7652 +7653 +7654 +7655 +7656 +7657 +7658 +7659 +7660 +7661 +7662 +7663 +7664 +7665 +7666 +7667 +7668 +7669 +7670 +7671 +7672 +7673 +7674 +7675 +7676 +7677 +7678 +7679 +7680 +7681 +7682 +7683 +7684 +7685 +7686 +7687 +7688 +7689 +7690 +7691 +7692 +7693 +7694 +7695 +7696 +7697 +7698 +7699 +7700 +7701 +7702 +7703 +7704 +7705 +7706 +7707 +7708 +7709 +7710 +7711 +7712 +7713 +7714 +7715 +7716 +7717 +7718 +7719 +7720 +7721 +7722 +7723 +7724 +7725 +7726 +7727 +7728 +7729 +7730 +7731 +7732 +7733 +7734 +7735 +7736 +7737 +7738 +7739 +7740 +7741 +7742 +7743 +7744 +7745 +7746 +7747 +7748 +7749 +7750 +7751 +7752 +7753 +7754 +7755 +7756 +7757 +7758 +7759 +7760 +7761 +7762 +7763 +7764 +7765 +7766 +7767 +7768 +7769 +7770 +7771 +7772 +7773 +7774 +7775 +7776 +7777 +7778 +7779 +7780 +7781 +7782 +7783 +7784 +7785 +7786 +7787 +7788 +7789 +7790 +7791 +7792 +7793 +7794 +7795 +7796 +7797 +7798 +7799 +7800 +7801 +7802 +7803 +7804 +7805 +7806 +7807 +7808 +7809 +7810 +7811 +7812 +7813 +7814 +7815 +7816 +7817 +7818 +7819 +7820 +7821 +7822 +7823 +7824 +7825 +7826 +7827 +7828 +7829 +7830 +7831 +7832 +7833 +7834 +7835 +7836 +7837 +7838 +7839 +7840 +7841 +7842 +7843 +7844 +7845 +7846 +7847 +7848 +7849 +7850 +7851 +7852 +7853 +7854 +7855 +7856 +7857 +7858 +7859 +7860 +7861 +7862 +7863 +7864 +7865 +7866 +7867 +7868 +7869 +7870 +7871 +7872 +7873 +7874 +7875 +7876 +7877 +7878 +7879 +7880 +7881 +7882 +7883 +7884 +7885 +7886 +7887 +7888 +7889 +7890 +7891 +7892 +7893 +7894 +7895 +7896 +7897 +7898 +7899 +7900 +7901 +7902 +7903 +7904 +7905 +7906 +7907 +7908 +7909 +7910 +7911 +7912 +7913 +7914 +7915 +7916 +7917 +7918 +7919 +7920 +7921 +7922 +7923 +7924 +7925 +7926 +7927 +7928 +7929 +7930 +7931 +7932 +7933 +7934 +7935 +7936 +7937 +7938 +7939 +7940 +7941 +7942 +7943 +7944 +7945 +7946 +7947 +7948 +7949 +7950 +7951 +7952 +7953 +7954 +7955 +7956 +7957 +7958 +7959 +7960 +7961 +7962 +7963 +7964 +7965 +7966 +7967 +7968 +7969 +7970 +7971 +7972 +7973 +7974 +7975 +7976 +7977 +7978 +7979 +7980 +7981 +7982 +7983 +7984 +7985 +7986 +7987 +7988 +7989 +7990 +7991 +7992 +7993 +7994 +7995 +7996 +7997 +7998 +7999 +8000 +8001 +8002 +8003 +8004 +8005 +8006 +8007 +8008 +8009 +8010 +8011 +8012 +8013 +8014 +8015 +8016 +8017 +8018 +8019 +8020 +8021 +8022 +8023 +8024 +8025 +8026 +8027 +8028 +8029 +8030 +8031 +8032 +8033 +8034 +8035 +8036 +8037 +8038 +8039 +8040 +8041 +8042 +8043 +8044 +8045 +8046 +8047 +8048 +8049 +8050 +8051 +8052 +8053 +8054 +8055 +8056 +8057 +8058 +8059 +8060 +8061 +8062 +8063 +8064 +8065 +8066 +8067 +8068 +8069 +8070 +8071 +8072 +8073 +8074 +8075 +8076 +8077 +8078 +8079 +8080 +8081 +8082 +8083 +8084 +8085 +8086 +8087 +8088 +8089 +8090 +8091 +8092 +8093 +8094 +8095 +8096 +8097 +8098 +8099 +8100 +8101 +8102 +8103 +8104 +8105 +8106 +8107 +8108 +8109 +8110 +8111 +8112 +8113 +8114 +8115 +8116 +8117 +8118 +8119 +8120 +8121 +8122 +8123 +8124 +8125 +8126 +8127 +8128 +8129 +8130 +8131 +8132 +8133 +8134 +8135 +8136 +8137 +8138 +8139 +8140 +8141 +8142 +8143 +8144 +8145 +8146 +8147 +8148 +8149 +8150 +8151 +8152 +8153 +8154 +8155 +8156 +8157 +8158 +8159 +8160 +8161 +8162 +8163 +8164 +8165 +8166 +8167 +8168 +8169 +8170 +8171 +8172 +8173 +8174 +8175 +8176 +8177 +8178 +8179 +8180 +8181 +8182 +8183 +8184 +8185 +8186 +8187 +8188 +8189 +8190 +8191 +8192 +8193 +8194 +8195 +8196 +8197 +8198 +8199 +8200 +8201 +8202 +8203 +8204 +8205 +8206 +8207 +8208 +8209 +8210 +8211 +8212 +8213 +8214 +8215 +8216 +8217 +8218 +8219 +8220 +8221 +8222 +8223 +8224 +8225 | |
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diff --git a/reference/codegen/UCCSDT/index.html b/reference/codegen/UCCSDT/index.html
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diff --git a/reference/codegen/UCCSD_SD_1_1/index.html b/reference/codegen/UCCSD_SD_1_1/index.html
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diff --git a/reference/codegen/UCCSD_S_1_1/index.html b/reference/codegen/UCCSD_S_1_1/index.html
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diff --git a/reference/codegen/UCCSDwtwp/index.html b/reference/codegen/UCCSDwtwp/index.html
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diff --git a/reference/codegen/UCCSDxTx/index.html b/reference/codegen/UCCSDxTx/index.html
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diff --git a/reference/codegen/UDCD/index.html b/reference/codegen/UDCD/index.html
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:08:33.610088 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
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+
+
+ ebcc.codegen.UDCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:34.143354.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 | |
+
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+
+
+
+ ebcc.codegen.UDCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:47.247920.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDCD.py
+ 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 | |
+
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diff --git a/reference/codegen/UDCSD/index.html b/reference/codegen/UDCSD/index.html
new file mode 100644
index 00000000..5c0d9cf4
--- /dev/null
+++ b/reference/codegen/UDCSD/index.html
@@ -0,0 +1,1883 @@
+
+
+
+
+
+
+
+
+
+
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+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:09:36.737630 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:09:38.011127.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:10:33.687348.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDCSD.py
+ 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 | |
+
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diff --git a/reference/codegen/UDFCC2/index.html b/reference/codegen/UDFCC2/index.html
new file mode 100644
index 00000000..a84565b2
--- /dev/null
+++ b/reference/codegen/UDFCC2/index.html
@@ -0,0 +1,11941 @@
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:51:02.785733 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:04.002416.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:20.984944.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:47.456322.
Parameters
+f : Namespace of arrays + Fock matrix. +l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l1new : Namespace of arrays + Updated L1 residuals. +l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 441 + 442 + 443 + 444 + 445 + 446 + 447 + 448 + 449 + 450 + 451 + 452 + 453 + 454 + 455 + 456 + 457 + 458 + 459 + 460 + 461 + 462 + 463 + 464 + 465 + 466 + 467 + 468 + 469 + 470 + 471 + 472 + 473 + 474 + 475 + 476 + 477 + 478 + 479 + 480 + 481 + 482 + 483 + 484 + 485 + 486 + 487 + 488 + 489 + 490 + 491 + 492 + 493 + 494 + 495 + 496 + 497 + 498 + 499 + 500 + 501 + 502 + 503 + 504 + 505 + 506 + 507 + 508 + 509 + 510 + 511 + 512 + 513 + 514 + 515 + 516 + 517 + 518 + 519 + 520 + 521 + 522 + 523 + 524 + 525 + 526 + 527 + 528 + 529 + 530 + 531 + 532 + 533 + 534 + 535 + 536 + 537 + 538 + 539 + 540 + 541 + 542 + 543 + 544 + 545 + 546 + 547 + 548 + 549 + 550 + 551 + 552 + 553 + 554 + 555 + 556 + 557 + 558 + 559 + 560 + 561 + 562 + 563 + 564 + 565 + 566 + 567 + 568 + 569 + 570 + 571 + 572 + 573 + 574 + 575 + 576 + 577 + 578 + 579 + 580 + 581 + 582 + 583 + 584 + 585 + 586 + 587 + 588 + 589 + 590 + 591 + 592 + 593 + 594 + 595 + 596 + 597 + 598 + 599 + 600 + 601 + 602 + 603 + 604 + 605 + 606 + 607 + 608 + 609 + 610 + 611 + 612 + 613 + 614 + 615 + 616 + 617 + 618 + 619 + 620 + 621 + 622 + 623 + 624 + 625 + 626 + 627 + 628 + 629 + 630 + 631 + 632 + 633 + 634 + 635 + 636 + 637 + 638 + 639 + 640 + 641 + 642 + 643 + 644 + 645 + 646 + 647 + 648 + 649 + 650 + 651 + 652 + 653 + 654 + 655 + 656 + 657 + 658 + 659 + 660 + 661 + 662 + 663 + 664 + 665 + 666 + 667 + 668 + 669 + 670 + 671 + 672 + 673 + 674 + 675 + 676 + 677 + 678 + 679 + 680 + 681 + 682 + 683 + 684 + 685 + 686 + 687 + 688 + 689 + 690 + 691 + 692 + 693 + 694 + 695 + 696 + 697 + 698 + 699 + 700 + 701 + 702 + 703 + 704 + 705 + 706 + 707 + 708 + 709 + 710 + 711 + 712 + 713 + 714 + 715 + 716 + 717 + 718 + 719 + 720 + 721 + 722 + 723 + 724 + 725 + 726 + 727 + 728 + 729 + 730 + 731 + 732 + 733 + 734 + 735 + 736 + 737 + 738 + 739 + 740 + 741 + 742 + 743 + 744 + 745 + 746 + 747 + 748 + 749 + 750 + 751 + 752 + 753 + 754 + 755 + 756 + 757 + 758 + 759 + 760 + 761 + 762 + 763 + 764 + 765 + 766 + 767 + 768 + 769 + 770 + 771 + 772 + 773 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940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 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+1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:49.895187.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:33.628639.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:31.138023.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp103 : array +tmp107 : array +tmp11 : array +tmp111 : array +tmp113 : array +tmp12 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp128 : array +tmp129 : array +tmp137 : array +tmp138 : array +tmp14 : array +tmp141 : array +tmp148 : array +tmp153 : array +tmp156 : array +tmp157 : array +tmp159 : array +tmp160 : array +tmp161 : array +tmp163 : array +tmp166 : array +tmp17 : array +tmp170 : array +tmp172 : array +tmp173 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp178 : array +tmp18 : array +tmp180 : array +tmp183 : array +tmp184 : array +tmp185 : array +tmp186 : array +tmp189 : array +tmp19 : array +tmp190 : array +tmp197 : array +tmp199 : array +tmp2 : array +tmp204 : array +tmp206 : array +tmp208 : array +tmp21 : array +tmp210 : array +tmp22 : array +tmp220 : array +tmp24 : array +tmp26 : array +tmp27 : array +tmp29 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp34 : array +tmp36 : array +tmp37 : array +tmp39 : array +tmp4 : array +tmp41 : array +tmp42 : array +tmp43 : array +tmp47 : array +tmp49 : array +tmp51 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp57 : array +tmp58 : array +tmp59 : array +tmp61 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp71 : array +tmp72 : array +tmp75 : array +tmp78 : array +tmp79 : array +tmp80 : array +tmp82 : array +tmp83 : array +tmp84 : array +tmp86 : array +tmp88 : array +tmp9 : array +tmp90 : array +tmp92 : array +tmp94 : array +tmp97 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:31.202161.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:55:26.164457.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp106 : array +tmp107 : array +tmp109 : array +tmp11 : array +tmp110 : array +tmp112 : array +tmp113 : array +tmp114 : array +tmp116 : array +tmp122 : array +tmp125 : array +tmp126 : array +tmp13 : array +tmp132 : array +tmp136 : array +tmp138 : array +tmp139 : array +tmp140 : array +tmp15 : array +tmp151 : array +tmp154 : array +tmp155 : array +tmp157 : array +tmp163 : array +tmp164 : array +tmp166 : array +tmp167 : array +tmp168 : array +tmp170 : array +tmp172 : array +tmp173 : array +tmp174 : array +tmp176 : array +tmp177 : array +tmp179 : array +tmp18 : array +tmp180 : array +tmp181 : array +tmp182 : array +tmp183 : array +tmp187 : array +tmp19 : array +tmp190 : array +tmp199 : array +tmp2 : array +tmp20 : array +tmp201 : array +tmp203 : array +tmp216 : array +tmp22 : array +tmp224 : array +tmp23 : array +tmp26 : array +tmp29 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp4 : array +tmp40 : array +tmp42 : array +tmp44 : array +tmp46 : array +tmp47 : array +tmp51 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp60 : array +tmp67 : array +tmp68 : array +tmp7 : array +tmp74 : array +tmp76 : array +tmp78 : array +tmp82 : array +tmp85 : array +tmp9 : array +tmp91 : array +tmp93 : array +tmp96 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 +2884 +2885 +2886 +2887 +2888 +2889 +2890 +2891 +2892 +2893 +2894 +2895 +2896 +2897 +2898 +2899 +2900 +2901 +2902 +2903 +2904 +2905 +2906 +2907 +2908 +2909 +2910 +2911 +2912 +2913 +2914 +2915 +2916 +2917 +2918 +2919 +2920 +2921 +2922 +2923 +2924 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:55:26.225309.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 2926 +2927 +2928 +2929 +2930 +2931 +2932 +2933 +2934 +2935 +2936 +2937 +2938 +2939 +2940 +2941 +2942 +2943 +2944 +2945 +2946 +2947 +2948 +2949 +2950 +2951 +2952 +2953 +2954 +2955 +2956 +2957 +2958 +2959 +2960 +2961 +2962 +2963 +2964 +2965 +2966 +2967 +2968 +2969 +2970 +2971 +2972 +2973 +2974 +2975 +2976 +2977 +2978 +2979 +2980 +2981 +2982 +2983 +2984 +2985 +2986 +2987 +2988 +2989 +2990 +2991 +2992 +2993 +2994 +2995 +2996 +2997 +2998 +2999 +3000 +3001 +3002 +3003 +3004 +3005 +3006 +3007 +3008 +3009 +3010 +3011 +3012 +3013 +3014 +3015 +3016 +3017 +3018 +3019 +3020 +3021 +3022 +3023 +3024 +3025 +3026 +3027 +3028 +3029 +3030 +3031 +3032 +3033 +3034 +3035 +3036 +3037 +3038 +3039 +3040 +3041 +3042 +3043 +3044 +3045 +3046 +3047 +3048 +3049 +3050 +3051 +3052 +3053 +3054 +3055 +3056 +3057 +3058 +3059 +3060 +3061 +3062 +3063 +3064 +3065 +3066 +3067 +3068 +3069 +3070 +3071 +3072 +3073 +3074 +3075 +3076 +3077 +3078 +3079 +3080 +3081 +3082 +3083 +3084 +3085 +3086 +3087 +3088 +3089 +3090 +3091 +3092 +3093 +3094 +3095 +3096 +3097 +3098 +3099 +3100 +3101 +3102 +3103 +3104 +3105 +3106 +3107 +3108 +3109 +3110 +3111 +3112 +3113 +3114 +3115 +3116 +3117 +3118 +3119 +3120 +3121 +3122 +3123 +3124 +3125 +3126 +3127 +3128 +3129 +3130 +3131 +3132 +3133 +3134 +3135 +3136 +3137 +3138 +3139 +3140 +3141 +3142 +3143 +3144 +3145 +3146 +3147 +3148 +3149 +3150 +3151 +3152 +3153 +3154 +3155 +3156 +3157 +3158 +3159 +3160 +3161 +3162 +3163 +3164 +3165 +3166 +3167 +3168 +3169 +3170 +3171 +3172 +3173 +3174 +3175 +3176 +3177 +3178 +3179 +3180 +3181 +3182 +3183 +3184 +3185 +3186 +3187 +3188 +3189 +3190 +3191 +3192 +3193 +3194 +3195 +3196 +3197 +3198 +3199 +3200 +3201 +3202 +3203 +3204 +3205 +3206 +3207 +3208 +3209 +3210 +3211 +3212 +3213 +3214 +3215 +3216 +3217 +3218 +3219 +3220 +3221 +3222 +3223 +3224 +3225 +3226 +3227 +3228 +3229 +3230 +3231 +3232 +3233 +3234 +3235 +3236 +3237 +3238 +3239 +3240 +3241 +3242 +3243 +3244 +3245 +3246 +3247 +3248 +3249 +3250 +3251 +3252 +3253 +3254 +3255 +3256 +3257 +3258 +3259 +3260 +3261 +3262 +3263 +3264 +3265 +3266 +3267 +3268 +3269 +3270 +3271 +3272 +3273 +3274 +3275 +3276 +3277 +3278 +3279 +3280 +3281 +3282 +3283 +3284 +3285 +3286 +3287 +3288 +3289 +3290 +3291 +3292 +3293 +3294 +3295 +3296 +3297 +3298 +3299 +3300 +3301 +3302 +3303 +3304 +3305 +3306 +3307 +3308 +3309 +3310 +3311 +3312 +3313 +3314 +3315 +3316 +3317 +3318 +3319 +3320 +3321 +3322 +3323 +3324 +3325 +3326 +3327 +3328 +3329 +3330 +3331 +3332 +3333 +3334 +3335 +3336 +3337 +3338 +3339 +3340 +3341 +3342 +3343 +3344 +3345 +3346 +3347 +3348 +3349 +3350 +3351 +3352 +3353 +3354 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:57:33.199568.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp108 : array +tmp11 : array +tmp110 : array +tmp112 : array +tmp114 : array +tmp116 : array +tmp118 : array +tmp119 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp129 : array +tmp13 : array +tmp131 : array +tmp133 : array +tmp135 : array +tmp137 : array +tmp138 : array +tmp140 : array +tmp142 : array +tmp143 : array +tmp145 : array +tmp147 : array +tmp148 : array +tmp15 : array +tmp150 : array +tmp151 : array +tmp153 : array +tmp155 : array +tmp156 : array +tmp158 : array +tmp159 : array +tmp161 : array +tmp162 : array +tmp164 : array +tmp166 : array +tmp167 : array +tmp168 : array +tmp17 : array +tmp170 : array +tmp171 : array +tmp172 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp177 : array +tmp179 : array +tmp181 : array +tmp182 : array +tmp183 : array +tmp184 : array +tmp185 : array +tmp187 : array +tmp188 : array +tmp19 : array +tmp190 : array +tmp192 : array +tmp195 : array +tmp197 : array +tmp199 : array +tmp2 : array +tmp201 : array +tmp204 : array +tmp205 : array +tmp207 : array +tmp209 : array +tmp21 : array +tmp211 : array +tmp213 : array +tmp215 : array +tmp217 : array +tmp219 : array +tmp22 : array +tmp220 : array +tmp221 : array +tmp222 : array +tmp223 : array +tmp225 : array +tmp226 : array +tmp228 : array +tmp23 : array +tmp231 : array +tmp239 : array +tmp241 : array +tmp246 : array +tmp247 : array +tmp249 : array +tmp25 : array +tmp255 : array +tmp257 : array +tmp264 : array +tmp265 : array +tmp267 : array +tmp268 : array +tmp270 : array +tmp271 : array +tmp273 : array +tmp28 : array +tmp280 : array +tmp283 : array +tmp294 : array +tmp296 : array +tmp298 : array +tmp30 : array +tmp300 : array +tmp302 : array +tmp304 : array +tmp310 : array +tmp311 : array +tmp313 : array +tmp314 : array +tmp316 : array +tmp318 : array +tmp32 : array +tmp320 : array +tmp325 : array +tmp326 : array +tmp327 : array +tmp329 : array +tmp33 : array +tmp335 : array +tmp337 : array +tmp339 : array +tmp34 : array +tmp340 : array +tmp344 : array +tmp346 : array +tmp352 : array +tmp354 : array +tmp358 : array +tmp36 : array +tmp362 : array +tmp364 : array +tmp37 : array +tmp388 : array +tmp39 : array +tmp390 : array +tmp4 : array +tmp417 : array +tmp418 : array +tmp419 : array +tmp42 : array +tmp421 : array +tmp423 : array +tmp437 : array +tmp439 : array +tmp44 : array +tmp441 : array +tmp442 : array +tmp46 : array +tmp47 : array +tmp48 : array +tmp5 : array +tmp50 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp60 : array +tmp62 : array +tmp64 : array +tmp65 : array +tmp67 : array +tmp68 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp75 : array +tmp77 : array +tmp78 : array +tmp79 : array +tmp8 : array +tmp80 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp87 : array +tmp89 : array +tmp91 : array +tmp94 : array +tmp97 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 3356 +3357 +3358 +3359 +3360 +3361 +3362 +3363 +3364 +3365 +3366 +3367 +3368 +3369 +3370 +3371 +3372 +3373 +3374 +3375 +3376 +3377 +3378 +3379 +3380 +3381 +3382 +3383 +3384 +3385 +3386 +3387 +3388 +3389 +3390 +3391 +3392 +3393 +3394 +3395 +3396 +3397 +3398 +3399 +3400 +3401 +3402 +3403 +3404 +3405 +3406 +3407 +3408 +3409 +3410 +3411 +3412 +3413 +3414 +3415 +3416 +3417 +3418 +3419 +3420 +3421 +3422 +3423 +3424 +3425 +3426 +3427 +3428 +3429 +3430 +3431 +3432 +3433 +3434 +3435 +3436 +3437 +3438 +3439 +3440 +3441 +3442 +3443 +3444 +3445 +3446 +3447 +3448 +3449 +3450 +3451 +3452 +3453 +3454 +3455 +3456 +3457 +3458 +3459 +3460 +3461 +3462 +3463 +3464 +3465 +3466 +3467 +3468 +3469 +3470 +3471 +3472 +3473 +3474 +3475 +3476 +3477 +3478 +3479 +3480 +3481 +3482 +3483 +3484 +3485 +3486 +3487 +3488 +3489 +3490 +3491 +3492 +3493 +3494 +3495 +3496 +3497 +3498 +3499 +3500 +3501 +3502 +3503 +3504 +3505 +3506 +3507 +3508 +3509 +3510 +3511 +3512 +3513 +3514 +3515 +3516 +3517 +3518 +3519 +3520 +3521 +3522 +3523 +3524 +3525 +3526 +3527 +3528 +3529 +3530 +3531 +3532 +3533 +3534 +3535 +3536 +3537 +3538 +3539 +3540 +3541 +3542 +3543 +3544 +3545 +3546 +3547 +3548 +3549 +3550 +3551 +3552 +3553 +3554 +3555 +3556 +3557 +3558 +3559 +3560 +3561 +3562 +3563 +3564 +3565 +3566 +3567 +3568 +3569 +3570 +3571 +3572 +3573 +3574 +3575 +3576 +3577 +3578 +3579 +3580 +3581 +3582 +3583 +3584 +3585 +3586 +3587 +3588 +3589 +3590 +3591 +3592 +3593 +3594 +3595 +3596 +3597 +3598 +3599 +3600 +3601 +3602 +3603 +3604 +3605 +3606 +3607 +3608 +3609 +3610 +3611 +3612 +3613 +3614 +3615 +3616 +3617 +3618 +3619 +3620 +3621 +3622 +3623 +3624 +3625 +3626 +3627 +3628 +3629 +3630 +3631 +3632 +3633 +3634 +3635 +3636 +3637 +3638 +3639 +3640 +3641 +3642 +3643 +3644 +3645 +3646 +3647 +3648 +3649 +3650 +3651 +3652 +3653 +3654 +3655 +3656 +3657 +3658 +3659 +3660 +3661 +3662 +3663 +3664 +3665 +3666 +3667 +3668 +3669 +3670 +3671 +3672 +3673 +3674 +3675 +3676 +3677 +3678 +3679 +3680 +3681 +3682 +3683 +3684 +3685 +3686 +3687 +3688 +3689 +3690 +3691 +3692 +3693 +3694 +3695 +3696 +3697 +3698 +3699 +3700 +3701 +3702 +3703 +3704 +3705 +3706 +3707 +3708 +3709 +3710 +3711 +3712 +3713 +3714 +3715 +3716 +3717 +3718 +3719 +3720 +3721 +3722 +3723 +3724 +3725 +3726 +3727 +3728 +3729 +3730 +3731 +3732 +3733 +3734 +3735 +3736 +3737 +3738 +3739 +3740 +3741 +3742 +3743 +3744 +3745 +3746 +3747 +3748 +3749 +3750 +3751 +3752 +3753 +3754 +3755 +3756 +3757 +3758 +3759 +3760 +3761 +3762 +3763 +3764 +3765 +3766 +3767 +3768 +3769 +3770 +3771 +3772 +3773 +3774 +3775 +3776 +3777 +3778 +3779 +3780 +3781 +3782 +3783 +3784 +3785 +3786 +3787 +3788 +3789 +3790 +3791 +3792 +3793 +3794 +3795 +3796 +3797 +3798 +3799 +3800 +3801 +3802 +3803 +3804 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:57:33.309403.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 3806 +3807 +3808 +3809 +3810 +3811 +3812 +3813 +3814 +3815 +3816 +3817 +3818 +3819 +3820 +3821 +3822 +3823 +3824 +3825 +3826 +3827 +3828 +3829 +3830 +3831 +3832 +3833 +3834 +3835 +3836 +3837 +3838 +3839 +3840 +3841 +3842 +3843 +3844 +3845 +3846 +3847 +3848 +3849 +3850 +3851 +3852 +3853 +3854 +3855 +3856 +3857 +3858 +3859 +3860 +3861 +3862 +3863 +3864 +3865 +3866 +3867 +3868 +3869 +3870 +3871 +3872 +3873 +3874 +3875 +3876 +3877 +3878 +3879 +3880 +3881 +3882 +3883 +3884 +3885 +3886 +3887 +3888 +3889 +3890 +3891 +3892 +3893 +3894 +3895 +3896 +3897 +3898 +3899 +3900 +3901 +3902 +3903 +3904 +3905 +3906 +3907 +3908 +3909 +3910 +3911 +3912 +3913 +3914 +3915 +3916 +3917 +3918 +3919 +3920 +3921 +3922 +3923 +3924 +3925 +3926 +3927 +3928 +3929 +3930 +3931 +3932 +3933 +3934 +3935 +3936 +3937 +3938 +3939 +3940 +3941 +3942 +3943 +3944 +3945 +3946 +3947 +3948 +3949 +3950 +3951 +3952 +3953 +3954 +3955 +3956 +3957 +3958 +3959 +3960 +3961 +3962 +3963 +3964 +3965 +3966 +3967 +3968 +3969 +3970 +3971 +3972 +3973 +3974 +3975 +3976 +3977 +3978 +3979 +3980 +3981 +3982 +3983 +3984 +3985 +3986 +3987 +3988 +3989 +3990 +3991 +3992 +3993 +3994 +3995 +3996 +3997 +3998 +3999 +4000 +4001 +4002 +4003 +4004 +4005 +4006 +4007 +4008 +4009 +4010 +4011 +4012 +4013 +4014 +4015 +4016 +4017 +4018 +4019 +4020 +4021 +4022 +4023 +4024 +4025 +4026 +4027 +4028 +4029 +4030 +4031 +4032 +4033 +4034 +4035 +4036 +4037 +4038 +4039 +4040 +4041 +4042 +4043 +4044 +4045 +4046 +4047 +4048 +4049 +4050 +4051 +4052 +4053 +4054 +4055 +4056 +4057 +4058 +4059 +4060 +4061 +4062 +4063 +4064 +4065 +4066 +4067 +4068 +4069 +4070 +4071 +4072 +4073 +4074 +4075 +4076 +4077 +4078 +4079 +4080 +4081 +4082 +4083 +4084 +4085 +4086 +4087 +4088 +4089 +4090 +4091 +4092 +4093 +4094 +4095 +4096 +4097 +4098 +4099 +4100 +4101 +4102 +4103 +4104 +4105 +4106 +4107 +4108 +4109 +4110 +4111 +4112 +4113 +4114 +4115 +4116 +4117 +4118 +4119 +4120 +4121 +4122 +4123 +4124 +4125 +4126 +4127 +4128 +4129 +4130 +4131 +4132 +4133 +4134 +4135 +4136 +4137 +4138 +4139 +4140 +4141 +4142 +4143 +4144 +4145 +4146 +4147 +4148 +4149 +4150 +4151 +4152 +4153 +4154 +4155 +4156 +4157 +4158 +4159 +4160 +4161 +4162 +4163 +4164 +4165 +4166 +4167 +4168 +4169 +4170 +4171 +4172 +4173 +4174 +4175 +4176 +4177 +4178 +4179 +4180 +4181 +4182 +4183 +4184 +4185 +4186 +4187 +4188 +4189 +4190 +4191 +4192 +4193 +4194 +4195 +4196 +4197 +4198 +4199 +4200 +4201 +4202 +4203 +4204 +4205 +4206 +4207 +4208 +4209 +4210 +4211 +4212 +4213 +4214 +4215 +4216 +4217 +4218 +4219 +4220 +4221 +4222 +4223 +4224 +4225 +4226 +4227 +4228 +4229 +4230 +4231 +4232 +4233 +4234 +4235 +4236 +4237 +4238 +4239 +4240 +4241 +4242 +4243 +4244 +4245 +4246 +4247 +4248 +4249 +4250 +4251 +4252 +4253 +4254 +4255 +4256 +4257 +4258 +4259 +4260 +4261 +4262 +4263 +4264 +4265 +4266 +4267 +4268 +4269 +4270 +4271 +4272 +4273 +4274 +4275 +4276 +4277 +4278 +4279 +4280 +4281 +4282 +4283 +4284 +4285 +4286 +4287 +4288 +4289 +4290 +4291 +4292 +4293 +4294 +4295 +4296 +4297 +4298 +4299 +4300 +4301 +4302 +4303 +4304 +4305 +4306 +4307 +4308 +4309 +4310 +4311 +4312 +4313 +4314 +4315 +4316 +4317 +4318 +4319 +4320 +4321 +4322 +4323 +4324 +4325 +4326 +4327 +4328 +4329 +4330 +4331 +4332 +4333 +4334 +4335 +4336 +4337 +4338 +4339 +4340 +4341 +4342 +4343 +4344 +4345 +4346 +4347 +4348 +4349 +4350 +4351 +4352 +4353 +4354 +4355 +4356 +4357 +4358 +4359 +4360 +4361 +4362 +4363 +4364 +4365 +4366 +4367 +4368 +4369 +4370 +4371 +4372 +4373 +4374 +4375 +4376 +4377 +4378 +4379 +4380 +4381 +4382 +4383 +4384 +4385 +4386 +4387 +4388 +4389 +4390 +4391 +4392 +4393 +4394 +4395 +4396 +4397 +4398 +4399 +4400 +4401 +4402 +4403 +4404 +4405 +4406 +4407 +4408 +4409 +4410 +4411 +4412 +4413 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:59:44.055032.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp106 : array +tmp108 : array +tmp11 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp121 : array +tmp122 : array +tmp124 : array +tmp13 : array +tmp132 : array +tmp133 : array +tmp135 : array +tmp136 : array +tmp138 : array +tmp139 : array +tmp141 : array +tmp142 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp149 : array +tmp151 : array +tmp152 : array +tmp154 : array +tmp155 : array +tmp157 : array +tmp158 : array +tmp160 : array +tmp162 : array +tmp163 : array +tmp165 : array +tmp166 : array +tmp168 : array +tmp170 : array +tmp172 : array +tmp175 : array +tmp178 : array +tmp180 : array +tmp182 : array +tmp185 : array +tmp19 : array +tmp190 : array +tmp192 : array +tmp194 : array +tmp195 : array +tmp196 : array +tmp197 : array +tmp198 : array +tmp199 : array +tmp2 : array +tmp20 : array +tmp201 : array +tmp203 : array +tmp205 : array +tmp206 : array +tmp208 : array +tmp211 : array +tmp214 : array +tmp216 : array +tmp218 : array +tmp22 : array +tmp221 : array +tmp23 : array +tmp236 : array +tmp239 : array +tmp24 : array +tmp243 : array +tmp246 : array +tmp250 : array +tmp251 : array +tmp253 : array +tmp255 : array +tmp257 : array +tmp26 : array +tmp263 : array +tmp265 : array +tmp271 : array +tmp272 : array +tmp274 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp281 : array +tmp29 : array +tmp301 : array +tmp303 : array +tmp309 : array +tmp31 : array +tmp310 : array +tmp312 : array +tmp313 : array +tmp315 : array +tmp317 : array +tmp319 : array +tmp33 : array +tmp330 : array +tmp332 : array +tmp334 : array +tmp335 : array +tmp34 : array +tmp36 : array +tmp365 : array +tmp38 : array +tmp387 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp42 : array +tmp430 : array +tmp44 : array +tmp47 : array +tmp49 : array +tmp5 : array +tmp52 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp58 : array +tmp60 : array +tmp61 : array +tmp63 : array +tmp64 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp73 : array +tmp75 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp81 : array +tmp82 : array +tmp84 : array +tmp85 : array +tmp87 : array +tmp89 : array +tmp91 : array +tmp92 : array +tmp94 : array +tmp95 : array +tmp97 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 4415 +4416 +4417 +4418 +4419 +4420 +4421 +4422 +4423 +4424 +4425 +4426 +4427 +4428 +4429 +4430 +4431 +4432 +4433 +4434 +4435 +4436 +4437 +4438 +4439 +4440 +4441 +4442 +4443 +4444 +4445 +4446 +4447 +4448 +4449 +4450 +4451 +4452 +4453 +4454 +4455 +4456 +4457 +4458 +4459 +4460 +4461 +4462 +4463 +4464 +4465 +4466 +4467 +4468 +4469 +4470 +4471 +4472 +4473 +4474 +4475 +4476 +4477 +4478 +4479 +4480 +4481 +4482 +4483 +4484 +4485 +4486 +4487 +4488 +4489 +4490 +4491 +4492 +4493 +4494 +4495 +4496 +4497 +4498 +4499 +4500 +4501 +4502 +4503 +4504 +4505 +4506 +4507 +4508 +4509 +4510 +4511 +4512 +4513 +4514 +4515 +4516 +4517 +4518 +4519 +4520 +4521 +4522 +4523 +4524 +4525 +4526 +4527 +4528 +4529 +4530 +4531 +4532 +4533 +4534 +4535 +4536 +4537 +4538 +4539 +4540 +4541 +4542 +4543 +4544 +4545 +4546 +4547 +4548 +4549 +4550 +4551 +4552 +4553 +4554 +4555 +4556 +4557 +4558 +4559 +4560 +4561 +4562 +4563 +4564 +4565 +4566 +4567 +4568 +4569 +4570 +4571 +4572 +4573 +4574 +4575 +4576 +4577 +4578 +4579 +4580 +4581 +4582 +4583 +4584 +4585 +4586 +4587 +4588 +4589 +4590 +4591 +4592 +4593 +4594 +4595 +4596 +4597 +4598 +4599 +4600 +4601 +4602 +4603 +4604 +4605 +4606 +4607 +4608 +4609 +4610 +4611 +4612 +4613 +4614 +4615 +4616 +4617 +4618 +4619 +4620 +4621 +4622 +4623 +4624 +4625 +4626 +4627 +4628 +4629 +4630 +4631 +4632 +4633 +4634 +4635 +4636 +4637 +4638 +4639 +4640 +4641 +4642 +4643 +4644 +4645 +4646 +4647 +4648 +4649 +4650 +4651 +4652 +4653 +4654 +4655 +4656 +4657 +4658 +4659 +4660 +4661 +4662 +4663 +4664 +4665 +4666 +4667 +4668 +4669 +4670 +4671 +4672 +4673 +4674 +4675 +4676 +4677 +4678 +4679 +4680 +4681 +4682 +4683 +4684 +4685 +4686 +4687 +4688 +4689 +4690 +4691 +4692 +4693 +4694 +4695 +4696 +4697 +4698 +4699 +4700 +4701 +4702 +4703 +4704 +4705 +4706 +4707 +4708 +4709 +4710 +4711 +4712 +4713 +4714 +4715 +4716 +4717 +4718 +4719 +4720 +4721 +4722 +4723 +4724 +4725 +4726 +4727 +4728 +4729 +4730 +4731 +4732 +4733 +4734 +4735 +4736 +4737 +4738 +4739 +4740 +4741 +4742 +4743 +4744 +4745 +4746 +4747 +4748 +4749 +4750 +4751 +4752 +4753 +4754 +4755 +4756 +4757 +4758 +4759 +4760 +4761 +4762 +4763 +4764 +4765 +4766 +4767 +4768 +4769 +4770 +4771 +4772 +4773 +4774 +4775 +4776 +4777 +4778 +4779 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCC2.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:59:44.148685.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCC2.py
+ 4781 +4782 +4783 +4784 +4785 +4786 +4787 +4788 +4789 +4790 +4791 +4792 +4793 +4794 +4795 +4796 +4797 +4798 +4799 +4800 +4801 +4802 +4803 +4804 +4805 +4806 +4807 +4808 +4809 +4810 +4811 +4812 +4813 +4814 +4815 +4816 +4817 +4818 +4819 +4820 +4821 +4822 +4823 +4824 +4825 +4826 +4827 +4828 +4829 +4830 +4831 +4832 +4833 +4834 +4835 +4836 +4837 +4838 +4839 +4840 +4841 +4842 +4843 +4844 +4845 +4846 +4847 +4848 +4849 +4850 +4851 +4852 +4853 +4854 +4855 +4856 +4857 +4858 +4859 +4860 +4861 +4862 +4863 +4864 +4865 +4866 +4867 +4868 +4869 +4870 +4871 +4872 +4873 +4874 +4875 +4876 +4877 +4878 +4879 +4880 +4881 +4882 +4883 +4884 +4885 +4886 +4887 +4888 +4889 +4890 +4891 +4892 +4893 +4894 +4895 +4896 +4897 +4898 +4899 +4900 +4901 +4902 +4903 +4904 +4905 +4906 +4907 +4908 +4909 +4910 +4911 +4912 +4913 +4914 +4915 +4916 +4917 +4918 +4919 +4920 +4921 +4922 +4923 +4924 +4925 +4926 +4927 +4928 +4929 +4930 +4931 +4932 +4933 +4934 +4935 +4936 +4937 +4938 +4939 +4940 +4941 +4942 +4943 +4944 +4945 +4946 +4947 +4948 +4949 +4950 +4951 +4952 +4953 +4954 +4955 +4956 +4957 +4958 +4959 +4960 +4961 +4962 +4963 +4964 +4965 +4966 +4967 +4968 +4969 +4970 +4971 +4972 +4973 +4974 +4975 +4976 +4977 +4978 +4979 +4980 +4981 +4982 +4983 +4984 +4985 +4986 +4987 +4988 +4989 +4990 +4991 +4992 +4993 +4994 +4995 +4996 +4997 +4998 +4999 +5000 +5001 +5002 +5003 +5004 +5005 +5006 +5007 +5008 +5009 +5010 +5011 +5012 +5013 +5014 +5015 +5016 +5017 +5018 +5019 +5020 +5021 +5022 +5023 +5024 +5025 +5026 +5027 +5028 +5029 +5030 +5031 +5032 +5033 +5034 +5035 +5036 +5037 +5038 +5039 +5040 +5041 +5042 +5043 +5044 +5045 +5046 +5047 +5048 +5049 +5050 +5051 +5052 +5053 +5054 +5055 +5056 +5057 +5058 +5059 +5060 +5061 +5062 +5063 +5064 +5065 +5066 +5067 +5068 +5069 +5070 +5071 +5072 +5073 +5074 +5075 +5076 +5077 +5078 +5079 +5080 +5081 +5082 +5083 +5084 +5085 +5086 +5087 +5088 +5089 +5090 +5091 +5092 +5093 +5094 +5095 +5096 +5097 +5098 +5099 +5100 +5101 +5102 +5103 +5104 +5105 +5106 +5107 +5108 +5109 +5110 +5111 +5112 +5113 +5114 +5115 +5116 +5117 +5118 +5119 +5120 +5121 +5122 +5123 +5124 +5125 +5126 +5127 +5128 +5129 +5130 +5131 +5132 +5133 +5134 +5135 +5136 +5137 +5138 +5139 +5140 +5141 +5142 +5143 +5144 +5145 +5146 +5147 +5148 +5149 +5150 +5151 +5152 +5153 +5154 +5155 +5156 +5157 +5158 +5159 +5160 +5161 +5162 +5163 +5164 +5165 +5166 +5167 +5168 +5169 +5170 +5171 +5172 +5173 +5174 +5175 +5176 +5177 +5178 +5179 +5180 +5181 +5182 +5183 +5184 +5185 +5186 +5187 +5188 +5189 +5190 +5191 +5192 +5193 +5194 +5195 +5196 +5197 +5198 +5199 +5200 +5201 +5202 +5203 +5204 +5205 +5206 +5207 +5208 +5209 +5210 +5211 +5212 +5213 +5214 +5215 +5216 +5217 +5218 +5219 +5220 +5221 +5222 +5223 +5224 +5225 +5226 +5227 +5228 +5229 +5230 +5231 +5232 +5233 +5234 +5235 +5236 +5237 +5238 +5239 +5240 +5241 +5242 +5243 +5244 +5245 +5246 +5247 +5248 +5249 +5250 +5251 +5252 +5253 +5254 +5255 +5256 +5257 +5258 +5259 +5260 +5261 +5262 +5263 +5264 +5265 +5266 +5267 +5268 +5269 +5270 +5271 +5272 +5273 +5274 +5275 +5276 +5277 +5278 +5279 +5280 +5281 +5282 +5283 +5284 +5285 +5286 +5287 +5288 +5289 +5290 +5291 +5292 +5293 +5294 +5295 +5296 +5297 +5298 +5299 +5300 +5301 +5302 +5303 +5304 +5305 +5306 +5307 +5308 +5309 +5310 +5311 +5312 +5313 +5314 +5315 +5316 +5317 +5318 +5319 +5320 +5321 +5322 +5323 +5324 +5325 +5326 +5327 +5328 +5329 +5330 +5331 +5332 +5333 +5334 +5335 +5336 +5337 +5338 +5339 +5340 +5341 +5342 +5343 +5344 +5345 +5346 +5347 +5348 +5349 +5350 +5351 +5352 +5353 +5354 +5355 +5356 +5357 +5358 +5359 +5360 +5361 +5362 +5363 +5364 +5365 +5366 +5367 +5368 +5369 +5370 +5371 +5372 +5373 +5374 +5375 +5376 +5377 +5378 +5379 +5380 +5381 +5382 +5383 +5384 +5385 +5386 +5387 +5388 +5389 +5390 +5391 +5392 +5393 +5394 +5395 +5396 +5397 +5398 +5399 +5400 | |
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+
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:50:54.162296 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
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+
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+
+
+
+
+ ebcc.codegen.UDFCCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:50:54.618350.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:07.068241.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.update_lams(f=None, l2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:26.739943.
Parameters
+f : Namespace of arrays + Fock matrix. +l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:27.499231.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:51:37.934715.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 +873 +874 +875 +876 +877 +878 +879 +880 +881 +882 +883 +884 +885 +886 +887 +888 +889 +890 +891 +892 +893 +894 +895 +896 +897 +898 +899 +900 +901 +902 +903 +904 +905 +906 +907 +908 +909 +910 +911 +912 +913 +914 +915 +916 +917 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_matvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:23.155184.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp101 : array +tmp108 : array +tmp111 : array +tmp112 : array +tmp114 : array +tmp115 : array +tmp116 : array +tmp118 : array +tmp12 : array +tmp121 : array +tmp125 : array +tmp126 : array +tmp127 : array +tmp128 : array +tmp129 : array +tmp131 : array +tmp133 : array +tmp136 : array +tmp139 : array +tmp14 : array +tmp142 : array +tmp143 : array +tmp148 : array +tmp150 : array +tmp153 : array +tmp155 : array +tmp157 : array +tmp159 : array +tmp16 : array +tmp169 : array +tmp17 : array +tmp19 : array +tmp20 : array +tmp27 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp32 : array +tmp33 : array +tmp36 : array +tmp37 : array +tmp38 : array +tmp40 : array +tmp41 : array +tmp42 : array +tmp44 : array +tmp46 : array +tmp48 : array +tmp5 : array +tmp50 : array +tmp52 : array +tmp55 : array +tmp56 : array +tmp6 : array +tmp61 : array +tmp65 : array +tmp69 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp81 : array +tmp83 : array +tmp84 : array +tmp85 : array +tmp9 : array +tmp92 : array +tmp93 : array +tmp96 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_matvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:52:23.203364.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_matvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:09.014339.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp105 : array +tmp107 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp12 : array +tmp120 : array +tmp121 : array +tmp122 : array +tmp124 : array +tmp126 : array +tmp127 : array +tmp128 : array +tmp129 : array +tmp130 : array +tmp134 : array +tmp137 : array +tmp14 : array +tmp141 : array +tmp143 : array +tmp144 : array +tmp148 : array +tmp150 : array +tmp152 : array +tmp16 : array +tmp165 : array +tmp17 : array +tmp172 : array +tmp19 : array +tmp20 : array +tmp22 : array +tmp23 : array +tmp29 : array +tmp3 : array +tmp31 : array +tmp33 : array +tmp37 : array +tmp38 : array +tmp41 : array +tmp42 : array +tmp5 : array +tmp50 : array +tmp53 : array +tmp55 : array +tmp56 : array +tmp6 : array +tmp62 : array +tmp66 : array +tmp68 : array +tmp69 : array +tmp70 : array +tmp72 : array +tmp77 : array +tmp8 : array +tmp80 : array +tmp82 : array +tmp9 : array +tmp90 : array +tmp94 : array +tmp95 : array +tmp96 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_matvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:09.065296.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 +1770 +1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 +1860 +1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_lmatvec_ip_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:56.142043.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp104 : array +tmp105 : array +tmp107 : array +tmp12 : array +tmp125 : array +tmp127 : array +tmp130 : array +tmp132 : array +tmp14 : array +tmp146 : array +tmp153 : array +tmp157 : array +tmp16 : array +tmp161 : array +tmp162 : array +tmp163 : array +tmp165 : array +tmp166 : array +tmp168 : array +tmp17 : array +tmp181 : array +tmp183 : array +tmp185 : array +tmp186 : array +tmp19 : array +tmp20 : array +tmp202 : array +tmp204 : array +tmp22 : array +tmp24 : array +tmp25 : array +tmp27 : array +tmp28 : array +tmp3 : array +tmp30 : array +tmp32 : array +tmp34 : array +tmp35 : array +tmp37 : array +tmp38 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp42 : array +tmp43 : array +tmp45 : array +tmp47 : array +tmp49 : array +tmp51 : array +tmp54 : array +tmp57 : array +tmp6 : array +tmp63 : array +tmp65 : array +tmp69 : array +tmp71 : array +tmp77 : array +tmp78 : array +tmp8 : array +tmp80 : array +tmp81 : array +tmp83 : array +tmp84 : array +tmp86 : array +tmp93 : array +tmp96 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:56.196783.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_lmatvec_ea_intermediates(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:42.422777.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp102 : array +tmp106 : array +tmp108 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp12 : array +tmp126 : array +tmp14 : array +tmp146 : array +tmp149 : array +tmp157 : array +tmp158 : array +tmp159 : array +tmp16 : array +tmp161 : array +tmp163 : array +tmp165 : array +tmp166 : array +tmp168 : array +tmp17 : array +tmp182 : array +tmp183 : array +tmp19 : array +tmp20 : array +tmp200 : array +tmp23 : array +tmp26 : array +tmp29 : array +tmp3 : array +tmp32 : array +tmp34 : array +tmp36 : array +tmp38 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp43 : array +tmp44 : array +tmp46 : array +tmp48 : array +tmp50 : array +tmp51 : array +tmp53 : array +tmp54 : array +tmp56 : array +tmp58 : array +tmp59 : array +tmp6 : array +tmp68 : array +tmp71 : array +tmp73 : array +tmp79 : array +tmp81 : array +tmp87 : array +tmp88 : array +tmp90 : array +tmp91 : array +tmp93 : array +tmp95 : array +tmp97 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 +2515 +2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:54:42.475767.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCD.py
+ 2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 +2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 +2884 +2885 +2886 +2887 +2888 +2889 +2890 +2891 +2892 +2893 +2894 +2895 +2896 +2897 +2898 +2899 +2900 +2901 +2902 +2903 +2904 +2905 +2906 +2907 +2908 +2909 +2910 +2911 +2912 +2913 +2914 +2915 +2916 +2917 +2918 +2919 +2920 +2921 +2922 +2923 +2924 +2925 +2926 +2927 +2928 +2929 +2930 +2931 +2932 +2933 +2934 +2935 +2936 +2937 +2938 | |
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diff --git a/reference/codegen/UDFCCSD/index.html b/reference/codegen/UDFCCSD/index.html
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T20:39:00.501891 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
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+
+
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+
+
+
+
+
+ ebcc.codegen.UDFCCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:39:01.620927.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:39:57.454477.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 +813 +814 +815 +816 +817 +818 +819 +820 +821 +822 +823 +824 +825 +826 +827 +828 +829 +830 +831 +832 +833 +834 +835 +836 +837 +838 +839 +840 +841 +842 +843 +844 +845 +846 +847 +848 +849 +850 +851 +852 +853 +854 +855 +856 +857 +858 +859 +860 +861 +862 +863 +864 +865 +866 +867 +868 +869 +870 +871 +872 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.update_lams(f=None, l1=None, l2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:35.618687.
Parameters
+f : Namespace of arrays + Fock matrix. +l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+l1new : Namespace of arrays + Updated L1 residuals. +l2new : Namespace of arrays + Updated L2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 874 + 875 + 876 + 877 + 878 + 879 + 880 + 881 + 882 + 883 + 884 + 885 + 886 + 887 + 888 + 889 + 890 + 891 + 892 + 893 + 894 + 895 + 896 + 897 + 898 + 899 + 900 + 901 + 902 + 903 + 904 + 905 + 906 + 907 + 908 + 909 + 910 + 911 + 912 + 913 + 914 + 915 + 916 + 917 + 918 + 919 + 920 + 921 + 922 + 923 + 924 + 925 + 926 + 927 + 928 + 929 + 930 + 931 + 932 + 933 + 934 + 935 + 936 + 937 + 938 + 939 + 940 + 941 + 942 + 943 + 944 + 945 + 946 + 947 + 948 + 949 + 950 + 951 + 952 + 953 + 954 + 955 + 956 + 957 + 958 + 959 + 960 + 961 + 962 + 963 + 964 + 965 + 966 + 967 + 968 + 969 + 970 + 971 + 972 + 973 + 974 + 975 + 976 + 977 + 978 + 979 + 980 + 981 + 982 + 983 + 984 + 985 + 986 + 987 + 988 + 989 + 990 + 991 + 992 + 993 + 994 + 995 + 996 + 997 + 998 + 999 +1000 +1001 +1002 +1003 +1004 +1005 +1006 +1007 +1008 +1009 +1010 +1011 +1012 +1013 +1014 +1015 +1016 +1017 +1018 +1019 +1020 +1021 +1022 +1023 +1024 +1025 +1026 +1027 +1028 +1029 +1030 +1031 +1032 +1033 +1034 +1035 +1036 +1037 +1038 +1039 +1040 +1041 +1042 +1043 +1044 +1045 +1046 +1047 +1048 +1049 +1050 +1051 +1052 +1053 +1054 +1055 +1056 +1057 +1058 +1059 +1060 +1061 +1062 +1063 +1064 +1065 +1066 +1067 +1068 +1069 +1070 +1071 +1072 +1073 +1074 +1075 +1076 +1077 +1078 +1079 +1080 +1081 +1082 +1083 +1084 +1085 +1086 +1087 +1088 +1089 +1090 +1091 +1092 +1093 +1094 +1095 +1096 +1097 +1098 +1099 +1100 +1101 +1102 +1103 +1104 +1105 +1106 +1107 +1108 +1109 +1110 +1111 +1112 +1113 +1114 +1115 +1116 +1117 +1118 +1119 +1120 +1121 +1122 +1123 +1124 +1125 +1126 +1127 +1128 +1129 +1130 +1131 +1132 +1133 +1134 +1135 +1136 +1137 +1138 +1139 +1140 +1141 +1142 +1143 +1144 +1145 +1146 +1147 +1148 +1149 +1150 +1151 +1152 +1153 +1154 +1155 +1156 +1157 +1158 +1159 +1160 +1161 +1162 +1163 +1164 +1165 +1166 +1167 +1168 +1169 +1170 +1171 +1172 +1173 +1174 +1175 +1176 +1177 +1178 +1179 +1180 +1181 +1182 +1183 +1184 +1185 +1186 +1187 +1188 +1189 +1190 +1191 +1192 +1193 +1194 +1195 +1196 +1197 +1198 +1199 +1200 +1201 +1202 +1203 +1204 +1205 +1206 +1207 +1208 +1209 +1210 +1211 +1212 +1213 +1214 +1215 +1216 +1217 +1218 +1219 +1220 +1221 +1222 +1223 +1224 +1225 +1226 +1227 +1228 +1229 +1230 +1231 +1232 +1233 +1234 +1235 +1236 +1237 +1238 +1239 +1240 +1241 +1242 +1243 +1244 +1245 +1246 +1247 +1248 +1249 +1250 +1251 +1252 +1253 +1254 +1255 +1256 +1257 +1258 +1259 +1260 +1261 +1262 +1263 +1264 +1265 +1266 +1267 +1268 +1269 +1270 +1271 +1272 +1273 +1274 +1275 +1276 +1277 +1278 +1279 +1280 +1281 +1282 +1283 +1284 +1285 +1286 +1287 +1288 +1289 +1290 +1291 +1292 +1293 +1294 +1295 +1296 +1297 +1298 +1299 +1300 +1301 +1302 +1303 +1304 +1305 +1306 +1307 +1308 +1309 +1310 +1311 +1312 +1313 +1314 +1315 +1316 +1317 +1318 +1319 +1320 +1321 +1322 +1323 +1324 +1325 +1326 +1327 +1328 +1329 +1330 +1331 +1332 +1333 +1334 +1335 +1336 +1337 +1338 +1339 +1340 +1341 +1342 +1343 +1344 +1345 +1346 +1347 +1348 +1349 +1350 +1351 +1352 +1353 +1354 +1355 +1356 +1357 +1358 +1359 +1360 +1361 +1362 +1363 +1364 +1365 +1366 +1367 +1368 +1369 +1370 +1371 +1372 +1373 +1374 +1375 +1376 +1377 +1378 +1379 +1380 +1381 +1382 +1383 +1384 +1385 +1386 +1387 +1388 +1389 +1390 +1391 +1392 +1393 +1394 +1395 +1396 +1397 +1398 +1399 +1400 +1401 +1402 +1403 +1404 +1405 +1406 +1407 +1408 +1409 +1410 +1411 +1412 +1413 +1414 +1415 +1416 +1417 +1418 +1419 +1420 +1421 +1422 +1423 +1424 +1425 +1426 +1427 +1428 +1429 +1430 +1431 +1432 +1433 +1434 +1435 +1436 +1437 +1438 +1439 +1440 +1441 +1442 +1443 +1444 +1445 +1446 +1447 +1448 +1449 +1450 +1451 +1452 +1453 +1454 +1455 +1456 +1457 +1458 +1459 +1460 +1461 +1462 +1463 +1464 +1465 +1466 +1467 +1468 +1469 +1470 +1471 +1472 +1473 +1474 +1475 +1476 +1477 +1478 +1479 +1480 +1481 +1482 +1483 +1484 +1485 +1486 +1487 +1488 +1489 +1490 +1491 +1492 +1493 +1494 +1495 +1496 +1497 +1498 +1499 +1500 +1501 +1502 +1503 +1504 +1505 +1506 +1507 +1508 +1509 +1510 +1511 +1512 +1513 +1514 +1515 +1516 +1517 +1518 +1519 +1520 +1521 +1522 +1523 +1524 +1525 +1526 +1527 +1528 +1529 +1530 +1531 +1532 +1533 +1534 +1535 +1536 +1537 +1538 +1539 +1540 +1541 +1542 +1543 +1544 +1545 +1546 +1547 +1548 +1549 +1550 +1551 +1552 +1553 +1554 +1555 +1556 +1557 +1558 +1559 +1560 +1561 +1562 +1563 +1564 +1565 +1566 +1567 +1568 +1569 +1570 +1571 +1572 +1573 +1574 +1575 +1576 +1577 +1578 +1579 +1580 +1581 +1582 +1583 +1584 +1585 +1586 +1587 +1588 +1589 +1590 +1591 +1592 +1593 +1594 +1595 +1596 +1597 +1598 +1599 +1600 +1601 +1602 +1603 +1604 +1605 +1606 +1607 +1608 +1609 +1610 +1611 +1612 +1613 +1614 +1615 +1616 +1617 +1618 +1619 +1620 +1621 +1622 +1623 +1624 +1625 +1626 +1627 +1628 +1629 +1630 +1631 +1632 +1633 +1634 +1635 +1636 +1637 +1638 +1639 +1640 +1641 +1642 +1643 +1644 +1645 +1646 +1647 +1648 +1649 +1650 +1651 +1652 +1653 +1654 +1655 +1656 +1657 +1658 +1659 +1660 +1661 +1662 +1663 +1664 +1665 +1666 +1667 +1668 +1669 +1670 +1671 +1672 +1673 +1674 +1675 +1676 +1677 +1678 +1679 +1680 +1681 +1682 +1683 +1684 +1685 +1686 +1687 +1688 +1689 +1690 +1691 +1692 +1693 +1694 +1695 +1696 +1697 +1698 +1699 +1700 +1701 +1702 +1703 +1704 +1705 +1706 +1707 +1708 +1709 +1710 +1711 +1712 +1713 +1714 +1715 +1716 +1717 +1718 +1719 +1720 +1721 +1722 +1723 +1724 +1725 +1726 +1727 +1728 +1729 +1730 +1731 +1732 +1733 +1734 +1735 +1736 +1737 +1738 +1739 +1740 +1741 +1742 +1743 +1744 +1745 +1746 +1747 +1748 +1749 +1750 +1751 +1752 +1753 +1754 +1755 +1756 +1757 +1758 +1759 +1760 +1761 +1762 +1763 +1764 +1765 +1766 +1767 +1768 +1769 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.make_rdm1_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:41:37.692683.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 1771 +1772 +1773 +1774 +1775 +1776 +1777 +1778 +1779 +1780 +1781 +1782 +1783 +1784 +1785 +1786 +1787 +1788 +1789 +1790 +1791 +1792 +1793 +1794 +1795 +1796 +1797 +1798 +1799 +1800 +1801 +1802 +1803 +1804 +1805 +1806 +1807 +1808 +1809 +1810 +1811 +1812 +1813 +1814 +1815 +1816 +1817 +1818 +1819 +1820 +1821 +1822 +1823 +1824 +1825 +1826 +1827 +1828 +1829 +1830 +1831 +1832 +1833 +1834 +1835 +1836 +1837 +1838 +1839 +1840 +1841 +1842 +1843 +1844 +1845 +1846 +1847 +1848 +1849 +1850 +1851 +1852 +1853 +1854 +1855 +1856 +1857 +1858 +1859 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.make_rdm2_f(l1=None, l2=None, t1=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:42:18.178662.
Parameters
+l1 : Namespace of arrays + L1 amplitudes. +l2 : Namespace of arrays + L2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 1861 +1862 +1863 +1864 +1865 +1866 +1867 +1868 +1869 +1870 +1871 +1872 +1873 +1874 +1875 +1876 +1877 +1878 +1879 +1880 +1881 +1882 +1883 +1884 +1885 +1886 +1887 +1888 +1889 +1890 +1891 +1892 +1893 +1894 +1895 +1896 +1897 +1898 +1899 +1900 +1901 +1902 +1903 +1904 +1905 +1906 +1907 +1908 +1909 +1910 +1911 +1912 +1913 +1914 +1915 +1916 +1917 +1918 +1919 +1920 +1921 +1922 +1923 +1924 +1925 +1926 +1927 +1928 +1929 +1930 +1931 +1932 +1933 +1934 +1935 +1936 +1937 +1938 +1939 +1940 +1941 +1942 +1943 +1944 +1945 +1946 +1947 +1948 +1949 +1950 +1951 +1952 +1953 +1954 +1955 +1956 +1957 +1958 +1959 +1960 +1961 +1962 +1963 +1964 +1965 +1966 +1967 +1968 +1969 +1970 +1971 +1972 +1973 +1974 +1975 +1976 +1977 +1978 +1979 +1980 +1981 +1982 +1983 +1984 +1985 +1986 +1987 +1988 +1989 +1990 +1991 +1992 +1993 +1994 +1995 +1996 +1997 +1998 +1999 +2000 +2001 +2002 +2003 +2004 +2005 +2006 +2007 +2008 +2009 +2010 +2011 +2012 +2013 +2014 +2015 +2016 +2017 +2018 +2019 +2020 +2021 +2022 +2023 +2024 +2025 +2026 +2027 +2028 +2029 +2030 +2031 +2032 +2033 +2034 +2035 +2036 +2037 +2038 +2039 +2040 +2041 +2042 +2043 +2044 +2045 +2046 +2047 +2048 +2049 +2050 +2051 +2052 +2053 +2054 +2055 +2056 +2057 +2058 +2059 +2060 +2061 +2062 +2063 +2064 +2065 +2066 +2067 +2068 +2069 +2070 +2071 +2072 +2073 +2074 +2075 +2076 +2077 +2078 +2079 +2080 +2081 +2082 +2083 +2084 +2085 +2086 +2087 +2088 +2089 +2090 +2091 +2092 +2093 +2094 +2095 +2096 +2097 +2098 +2099 +2100 +2101 +2102 +2103 +2104 +2105 +2106 +2107 +2108 +2109 +2110 +2111 +2112 +2113 +2114 +2115 +2116 +2117 +2118 +2119 +2120 +2121 +2122 +2123 +2124 +2125 +2126 +2127 +2128 +2129 +2130 +2131 +2132 +2133 +2134 +2135 +2136 +2137 +2138 +2139 +2140 +2141 +2142 +2143 +2144 +2145 +2146 +2147 +2148 +2149 +2150 +2151 +2152 +2153 +2154 +2155 +2156 +2157 +2158 +2159 +2160 +2161 +2162 +2163 +2164 +2165 +2166 +2167 +2168 +2169 +2170 +2171 +2172 +2173 +2174 +2175 +2176 +2177 +2178 +2179 +2180 +2181 +2182 +2183 +2184 +2185 +2186 +2187 +2188 +2189 +2190 +2191 +2192 +2193 +2194 +2195 +2196 +2197 +2198 +2199 +2200 +2201 +2202 +2203 +2204 +2205 +2206 +2207 +2208 +2209 +2210 +2211 +2212 +2213 +2214 +2215 +2216 +2217 +2218 +2219 +2220 +2221 +2222 +2223 +2224 +2225 +2226 +2227 +2228 +2229 +2230 +2231 +2232 +2233 +2234 +2235 +2236 +2237 +2238 +2239 +2240 +2241 +2242 +2243 +2244 +2245 +2246 +2247 +2248 +2249 +2250 +2251 +2252 +2253 +2254 +2255 +2256 +2257 +2258 +2259 +2260 +2261 +2262 +2263 +2264 +2265 +2266 +2267 +2268 +2269 +2270 +2271 +2272 +2273 +2274 +2275 +2276 +2277 +2278 +2279 +2280 +2281 +2282 +2283 +2284 +2285 +2286 +2287 +2288 +2289 +2290 +2291 +2292 +2293 +2294 +2295 +2296 +2297 +2298 +2299 +2300 +2301 +2302 +2303 +2304 +2305 +2306 +2307 +2308 +2309 +2310 +2311 +2312 +2313 +2314 +2315 +2316 +2317 +2318 +2319 +2320 +2321 +2322 +2323 +2324 +2325 +2326 +2327 +2328 +2329 +2330 +2331 +2332 +2333 +2334 +2335 +2336 +2337 +2338 +2339 +2340 +2341 +2342 +2343 +2344 +2345 +2346 +2347 +2348 +2349 +2350 +2351 +2352 +2353 +2354 +2355 +2356 +2357 +2358 +2359 +2360 +2361 +2362 +2363 +2364 +2365 +2366 +2367 +2368 +2369 +2370 +2371 +2372 +2373 +2374 +2375 +2376 +2377 +2378 +2379 +2380 +2381 +2382 +2383 +2384 +2385 +2386 +2387 +2388 +2389 +2390 +2391 +2392 +2393 +2394 +2395 +2396 +2397 +2398 +2399 +2400 +2401 +2402 +2403 +2404 +2405 +2406 +2407 +2408 +2409 +2410 +2411 +2412 +2413 +2414 +2415 +2416 +2417 +2418 +2419 +2420 +2421 +2422 +2423 +2424 +2425 +2426 +2427 +2428 +2429 +2430 +2431 +2432 +2433 +2434 +2435 +2436 +2437 +2438 +2439 +2440 +2441 +2442 +2443 +2444 +2445 +2446 +2447 +2448 +2449 +2450 +2451 +2452 +2453 +2454 +2455 +2456 +2457 +2458 +2459 +2460 +2461 +2462 +2463 +2464 +2465 +2466 +2467 +2468 +2469 +2470 +2471 +2472 +2473 +2474 +2475 +2476 +2477 +2478 +2479 +2480 +2481 +2482 +2483 +2484 +2485 +2486 +2487 +2488 +2489 +2490 +2491 +2492 +2493 +2494 +2495 +2496 +2497 +2498 +2499 +2500 +2501 +2502 +2503 +2504 +2505 +2506 +2507 +2508 +2509 +2510 +2511 +2512 +2513 +2514 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_matvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:45:01.030151.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp11 : array +tmp116 : array +tmp117 : array +tmp118 : array +tmp12 : array +tmp120 : array +tmp122 : array +tmp124 : array +tmp126 : array +tmp128 : array +tmp131 : array +tmp132 : array +tmp137 : array +tmp138 : array +tmp139 : array +tmp14 : array +tmp140 : array +tmp141 : array +tmp142 : array +tmp143 : array +tmp144 : array +tmp145 : array +tmp152 : array +tmp156 : array +tmp159 : array +tmp16 : array +tmp161 : array +tmp163 : array +tmp166 : array +tmp168 : array +tmp17 : array +tmp170 : array +tmp171 : array +tmp173 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp18 : array +tmp181 : array +tmp183 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp189 : array +tmp19 : array +tmp2 : array +tmp200 : array +tmp201 : array +tmp202 : array +tmp206 : array +tmp208 : array +tmp21 : array +tmp210 : array +tmp212 : array +tmp214 : array +tmp216 : array +tmp218 : array +tmp219 : array +tmp22 : array +tmp220 : array +tmp228 : array +tmp233 : array +tmp236 : array +tmp24 : array +tmp241 : array +tmp242 : array +tmp243 : array +tmp248 : array +tmp249 : array +tmp251 : array +tmp252 : array +tmp256 : array +tmp257 : array +tmp258 : array +tmp26 : array +tmp260 : array +tmp262 : array +tmp263 : array +tmp264 : array +tmp268 : array +tmp269 : array +tmp27 : array +tmp275 : array +tmp276 : array +tmp277 : array +tmp278 : array +tmp279 : array +tmp281 : array +tmp284 : array +tmp286 : array +tmp287 : array +tmp289 : array +tmp29 : array +tmp291 : array +tmp292 : array +tmp293 : array +tmp295 : array +tmp298 : array +tmp30 : array +tmp302 : array +tmp303 : array +tmp304 : array +tmp305 : array +tmp306 : array +tmp307 : array +tmp308 : array +tmp310 : array +tmp315 : array +tmp316 : array +tmp317 : array +tmp318 : array +tmp32 : array +tmp320 : array +tmp322 : array +tmp325 : array +tmp326 : array +tmp327 : array +tmp328 : array +tmp329 : array +tmp33 : array +tmp330 : array +tmp334 : array +tmp335 : array +tmp337 : array +tmp338 : array +tmp339 : array +tmp34 : array +tmp340 : array +tmp341 : array +tmp342 : array +tmp344 : array +tmp345 : array +tmp346 : array +tmp350 : array +tmp351 : array +tmp352 : array +tmp354 : array +tmp356 : array +tmp357 : array +tmp358 : array +tmp36 : array +tmp362 : array +tmp363 : array +tmp364 : array +tmp365 : array +tmp366 : array +tmp367 : array +tmp37 : array +tmp372 : array +tmp373 : array +tmp374 : array +tmp385 : array +tmp387 : array +tmp389 : array +tmp39 : array +tmp392 : array +tmp394 : array +tmp396 : array +tmp4 : array +tmp401 : array +tmp403 : array +tmp41 : array +tmp414 : array +tmp416 : array +tmp418 : array +tmp42 : array +tmp43 : array +tmp434 : array +tmp438 : array +tmp440 : array +tmp442 : array +tmp447 : array +tmp449 : array +tmp453 : array +tmp455 : array +tmp457 : array +tmp459 : array +tmp461 : array +tmp47 : array +tmp49 : array +tmp51 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp57 : array +tmp58 : array +tmp59 : array +tmp6 : array +tmp61 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp78 : array +tmp79 : array +tmp80 : array +tmp81 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp87 : array +tmp9 : array +tmp90 : array +tmp92 : array +tmp93 : array +tmp95 : array +tmp98 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 2516 +2517 +2518 +2519 +2520 +2521 +2522 +2523 +2524 +2525 +2526 +2527 +2528 +2529 +2530 +2531 +2532 +2533 +2534 +2535 +2536 +2537 +2538 +2539 +2540 +2541 +2542 +2543 +2544 +2545 +2546 +2547 +2548 +2549 +2550 +2551 +2552 +2553 +2554 +2555 +2556 +2557 +2558 +2559 +2560 +2561 +2562 +2563 +2564 +2565 +2566 +2567 +2568 +2569 +2570 +2571 +2572 +2573 +2574 +2575 +2576 +2577 +2578 +2579 +2580 +2581 +2582 +2583 +2584 +2585 +2586 +2587 +2588 +2589 +2590 +2591 +2592 +2593 +2594 +2595 +2596 +2597 +2598 +2599 +2600 +2601 +2602 +2603 +2604 +2605 +2606 +2607 +2608 +2609 +2610 +2611 +2612 +2613 +2614 +2615 +2616 +2617 +2618 +2619 +2620 +2621 +2622 +2623 +2624 +2625 +2626 +2627 +2628 +2629 +2630 +2631 +2632 +2633 +2634 +2635 +2636 +2637 +2638 +2639 +2640 +2641 +2642 +2643 +2644 +2645 +2646 +2647 +2648 +2649 +2650 +2651 +2652 +2653 +2654 +2655 +2656 +2657 +2658 +2659 +2660 +2661 +2662 +2663 +2664 +2665 +2666 +2667 +2668 +2669 +2670 +2671 +2672 +2673 +2674 +2675 +2676 +2677 +2678 +2679 +2680 +2681 +2682 +2683 +2684 +2685 +2686 +2687 +2688 +2689 +2690 +2691 +2692 +2693 +2694 +2695 +2696 +2697 +2698 +2699 +2700 +2701 +2702 +2703 +2704 +2705 +2706 +2707 +2708 +2709 +2710 +2711 +2712 +2713 +2714 +2715 +2716 +2717 +2718 +2719 +2720 +2721 +2722 +2723 +2724 +2725 +2726 +2727 +2728 +2729 +2730 +2731 +2732 +2733 +2734 +2735 +2736 +2737 +2738 +2739 +2740 +2741 +2742 +2743 +2744 +2745 +2746 +2747 +2748 +2749 +2750 +2751 +2752 +2753 +2754 +2755 +2756 +2757 +2758 +2759 +2760 +2761 +2762 +2763 +2764 +2765 +2766 +2767 +2768 +2769 +2770 +2771 +2772 +2773 +2774 +2775 +2776 +2777 +2778 +2779 +2780 +2781 +2782 +2783 +2784 +2785 +2786 +2787 +2788 +2789 +2790 +2791 +2792 +2793 +2794 +2795 +2796 +2797 +2798 +2799 +2800 +2801 +2802 +2803 +2804 +2805 +2806 +2807 +2808 +2809 +2810 +2811 +2812 +2813 +2814 +2815 +2816 +2817 +2818 +2819 +2820 +2821 +2822 +2823 +2824 +2825 +2826 +2827 +2828 +2829 +2830 +2831 +2832 +2833 +2834 +2835 +2836 +2837 +2838 +2839 +2840 +2841 +2842 +2843 +2844 +2845 +2846 +2847 +2848 +2849 +2850 +2851 +2852 +2853 +2854 +2855 +2856 +2857 +2858 +2859 +2860 +2861 +2862 +2863 +2864 +2865 +2866 +2867 +2868 +2869 +2870 +2871 +2872 +2873 +2874 +2875 +2876 +2877 +2878 +2879 +2880 +2881 +2882 +2883 +2884 +2885 +2886 +2887 +2888 +2889 +2890 +2891 +2892 +2893 +2894 +2895 +2896 +2897 +2898 +2899 +2900 +2901 +2902 +2903 +2904 +2905 +2906 +2907 +2908 +2909 +2910 +2911 +2912 +2913 +2914 +2915 +2916 +2917 +2918 +2919 +2920 +2921 +2922 +2923 +2924 +2925 +2926 +2927 +2928 +2929 +2930 +2931 +2932 +2933 +2934 +2935 +2936 +2937 +2938 +2939 +2940 +2941 +2942 +2943 +2944 +2945 +2946 +2947 +2948 +2949 +2950 +2951 +2952 +2953 +2954 +2955 +2956 +2957 +2958 +2959 +2960 +2961 +2962 +2963 +2964 +2965 +2966 +2967 +2968 +2969 +2970 +2971 +2972 +2973 +2974 +2975 +2976 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_matvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:45:01.146650.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 2978 +2979 +2980 +2981 +2982 +2983 +2984 +2985 +2986 +2987 +2988 +2989 +2990 +2991 +2992 +2993 +2994 +2995 +2996 +2997 +2998 +2999 +3000 +3001 +3002 +3003 +3004 +3005 +3006 +3007 +3008 +3009 +3010 +3011 +3012 +3013 +3014 +3015 +3016 +3017 +3018 +3019 +3020 +3021 +3022 +3023 +3024 +3025 +3026 +3027 +3028 +3029 +3030 +3031 +3032 +3033 +3034 +3035 +3036 +3037 +3038 +3039 +3040 +3041 +3042 +3043 +3044 +3045 +3046 +3047 +3048 +3049 +3050 +3051 +3052 +3053 +3054 +3055 +3056 +3057 +3058 +3059 +3060 +3061 +3062 +3063 +3064 +3065 +3066 +3067 +3068 +3069 +3070 +3071 +3072 +3073 +3074 +3075 +3076 +3077 +3078 +3079 +3080 +3081 +3082 +3083 +3084 +3085 +3086 +3087 +3088 +3089 +3090 +3091 +3092 +3093 +3094 +3095 +3096 +3097 +3098 +3099 +3100 +3101 +3102 +3103 +3104 +3105 +3106 +3107 +3108 +3109 +3110 +3111 +3112 +3113 +3114 +3115 +3116 +3117 +3118 +3119 +3120 +3121 +3122 +3123 +3124 +3125 +3126 +3127 +3128 +3129 +3130 +3131 +3132 +3133 +3134 +3135 +3136 +3137 +3138 +3139 +3140 +3141 +3142 +3143 +3144 +3145 +3146 +3147 +3148 +3149 +3150 +3151 +3152 +3153 +3154 +3155 +3156 +3157 +3158 +3159 +3160 +3161 +3162 +3163 +3164 +3165 +3166 +3167 +3168 +3169 +3170 +3171 +3172 +3173 +3174 +3175 +3176 +3177 +3178 +3179 +3180 +3181 +3182 +3183 +3184 +3185 +3186 +3187 +3188 +3189 +3190 +3191 +3192 +3193 +3194 +3195 +3196 +3197 +3198 +3199 +3200 +3201 +3202 +3203 +3204 +3205 +3206 +3207 +3208 +3209 +3210 +3211 +3212 +3213 +3214 +3215 +3216 +3217 +3218 +3219 +3220 +3221 +3222 +3223 +3224 +3225 +3226 +3227 +3228 +3229 +3230 +3231 +3232 +3233 +3234 +3235 +3236 +3237 +3238 +3239 +3240 +3241 +3242 +3243 +3244 +3245 +3246 +3247 +3248 +3249 +3250 +3251 +3252 +3253 +3254 +3255 +3256 +3257 +3258 +3259 +3260 +3261 +3262 +3263 +3264 +3265 +3266 +3267 +3268 +3269 +3270 +3271 +3272 +3273 +3274 +3275 +3276 +3277 +3278 +3279 +3280 +3281 +3282 +3283 +3284 +3285 +3286 +3287 +3288 +3289 +3290 +3291 +3292 +3293 +3294 +3295 +3296 +3297 +3298 +3299 +3300 +3301 +3302 +3303 +3304 +3305 +3306 +3307 +3308 +3309 +3310 +3311 +3312 +3313 +3314 +3315 +3316 +3317 +3318 +3319 +3320 +3321 +3322 +3323 +3324 +3325 +3326 +3327 +3328 +3329 +3330 +3331 +3332 +3333 +3334 +3335 +3336 +3337 +3338 +3339 +3340 +3341 +3342 +3343 +3344 +3345 +3346 +3347 +3348 +3349 +3350 +3351 +3352 +3353 +3354 +3355 +3356 +3357 +3358 +3359 +3360 +3361 +3362 +3363 +3364 +3365 +3366 +3367 +3368 +3369 +3370 +3371 +3372 +3373 +3374 +3375 +3376 +3377 +3378 +3379 +3380 +3381 +3382 +3383 +3384 +3385 +3386 +3387 +3388 +3389 +3390 +3391 +3392 +3393 +3394 +3395 +3396 +3397 +3398 +3399 +3400 +3401 +3402 +3403 +3404 +3405 +3406 +3407 +3408 +3409 +3410 +3411 +3412 +3413 +3414 +3415 +3416 +3417 +3418 +3419 +3420 +3421 +3422 +3423 +3424 +3425 +3426 +3427 +3428 +3429 +3430 +3431 +3432 +3433 +3434 +3435 +3436 +3437 +3438 +3439 +3440 +3441 +3442 +3443 +3444 +3445 +3446 +3447 +3448 +3449 +3450 +3451 +3452 +3453 +3454 +3455 +3456 +3457 +3458 +3459 +3460 +3461 +3462 +3463 +3464 +3465 +3466 +3467 +3468 +3469 +3470 +3471 +3472 +3473 +3474 +3475 +3476 +3477 +3478 +3479 +3480 +3481 +3482 +3483 +3484 +3485 +3486 +3487 +3488 +3489 +3490 +3491 +3492 +3493 +3494 +3495 +3496 +3497 +3498 +3499 +3500 +3501 +3502 +3503 +3504 +3505 +3506 +3507 +3508 +3509 +3510 +3511 +3512 +3513 +3514 +3515 +3516 +3517 +3518 +3519 +3520 +3521 +3522 +3523 +3524 +3525 +3526 +3527 +3528 +3529 +3530 +3531 +3532 +3533 +3534 +3535 +3536 +3537 +3538 +3539 +3540 +3541 +3542 +3543 +3544 +3545 +3546 +3547 +3548 +3549 +3550 +3551 +3552 +3553 +3554 +3555 +3556 +3557 +3558 +3559 +3560 +3561 +3562 +3563 +3564 +3565 +3566 +3567 +3568 +3569 +3570 +3571 +3572 +3573 +3574 +3575 +3576 +3577 +3578 +3579 +3580 +3581 +3582 +3583 +3584 +3585 +3586 +3587 +3588 +3589 +3590 +3591 +3592 +3593 +3594 +3595 +3596 +3597 +3598 +3599 +3600 +3601 +3602 +3603 +3604 +3605 +3606 +3607 +3608 +3609 +3610 +3611 +3612 +3613 +3614 +3615 +3616 +3617 +3618 +3619 +3620 +3621 +3622 +3623 +3624 +3625 +3626 +3627 +3628 +3629 +3630 +3631 +3632 +3633 +3634 +3635 +3636 +3637 +3638 +3639 +3640 +3641 +3642 +3643 +3644 +3645 +3646 +3647 +3648 +3649 +3650 +3651 +3652 +3653 +3654 +3655 +3656 +3657 +3658 +3659 +3660 +3661 +3662 +3663 +3664 +3665 +3666 +3667 +3668 +3669 +3670 +3671 +3672 +3673 +3674 +3675 +3676 +3677 +3678 +3679 +3680 +3681 +3682 +3683 +3684 +3685 +3686 +3687 +3688 +3689 +3690 +3691 +3692 +3693 +3694 +3695 +3696 +3697 +3698 +3699 +3700 +3701 +3702 +3703 +3704 +3705 +3706 +3707 +3708 +3709 +3710 +3711 +3712 +3713 +3714 +3715 +3716 +3717 +3718 +3719 +3720 +3721 +3722 +3723 +3724 +3725 +3726 +3727 +3728 +3729 +3730 +3731 +3732 +3733 +3734 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_matvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:47:58.492820.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp100 : array +tmp105 : array +tmp11 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp12 : array +tmp122 : array +tmp124 : array +tmp126 : array +tmp13 : array +tmp130 : array +tmp135 : array +tmp136 : array +tmp137 : array +tmp138 : array +tmp147 : array +tmp148 : array +tmp149 : array +tmp15 : array +tmp156 : array +tmp157 : array +tmp159 : array +tmp160 : array +tmp162 : array +tmp167 : array +tmp17 : array +tmp171 : array +tmp172 : array +tmp173 : array +tmp175 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp18 : array +tmp180 : array +tmp181 : array +tmp183 : array +tmp184 : array +tmp185 : array +tmp186 : array +tmp187 : array +tmp19 : array +tmp190 : array +tmp193 : array +tmp195 : array +tmp197 : array +tmp2 : array +tmp20 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp218 : array +tmp22 : array +tmp221 : array +tmp227 : array +tmp23 : array +tmp237 : array +tmp239 : array +tmp243 : array +tmp245 : array +tmp250 : array +tmp256 : array +tmp26 : array +tmp265 : array +tmp266 : array +tmp267 : array +tmp276 : array +tmp279 : array +tmp29 : array +tmp290 : array +tmp293 : array +tmp298 : array +tmp299 : array +tmp30 : array +tmp300 : array +tmp301 : array +tmp302 : array +tmp303 : array +tmp305 : array +tmp315 : array +tmp316 : array +tmp318 : array +tmp319 : array +tmp32 : array +tmp321 : array +tmp322 : array +tmp323 : array +tmp325 : array +tmp327 : array +tmp328 : array +tmp33 : array +tmp330 : array +tmp331 : array +tmp332 : array +tmp333 : array +tmp335 : array +tmp336 : array +tmp337 : array +tmp341 : array +tmp342 : array +tmp343 : array +tmp344 : array +tmp345 : array +tmp346 : array +tmp347 : array +tmp353 : array +tmp354 : array +tmp355 : array +tmp356 : array +tmp357 : array +tmp360 : array +tmp364 : array +tmp365 : array +tmp366 : array +tmp367 : array +tmp368 : array +tmp370 : array +tmp371 : array +tmp374 : array +tmp375 : array +tmp376 : array +tmp380 : array +tmp383 : array +tmp387 : array +tmp388 : array +tmp389 : array +tmp390 : array +tmp391 : array +tmp392 : array +tmp393 : array +tmp396 : array +tmp4 : array +tmp40 : array +tmp411 : array +tmp413 : array +tmp415 : array +tmp42 : array +tmp425 : array +tmp430 : array +tmp44 : array +tmp45 : array +tmp453 : array +tmp46 : array +tmp469 : array +tmp47 : array +tmp471 : array +tmp481 : array +tmp485 : array +tmp51 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp60 : array +tmp67 : array +tmp68 : array +tmp7 : array +tmp78 : array +tmp8 : array +tmp80 : array +tmp82 : array +tmp86 : array +tmp89 : array +tmp9 : array +tmp94 : array +tmp95 : array +tmp96 : array +tmp97 : array +tmp98 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 3736 +3737 +3738 +3739 +3740 +3741 +3742 +3743 +3744 +3745 +3746 +3747 +3748 +3749 +3750 +3751 +3752 +3753 +3754 +3755 +3756 +3757 +3758 +3759 +3760 +3761 +3762 +3763 +3764 +3765 +3766 +3767 +3768 +3769 +3770 +3771 +3772 +3773 +3774 +3775 +3776 +3777 +3778 +3779 +3780 +3781 +3782 +3783 +3784 +3785 +3786 +3787 +3788 +3789 +3790 +3791 +3792 +3793 +3794 +3795 +3796 +3797 +3798 +3799 +3800 +3801 +3802 +3803 +3804 +3805 +3806 +3807 +3808 +3809 +3810 +3811 +3812 +3813 +3814 +3815 +3816 +3817 +3818 +3819 +3820 +3821 +3822 +3823 +3824 +3825 +3826 +3827 +3828 +3829 +3830 +3831 +3832 +3833 +3834 +3835 +3836 +3837 +3838 +3839 +3840 +3841 +3842 +3843 +3844 +3845 +3846 +3847 +3848 +3849 +3850 +3851 +3852 +3853 +3854 +3855 +3856 +3857 +3858 +3859 +3860 +3861 +3862 +3863 +3864 +3865 +3866 +3867 +3868 +3869 +3870 +3871 +3872 +3873 +3874 +3875 +3876 +3877 +3878 +3879 +3880 +3881 +3882 +3883 +3884 +3885 +3886 +3887 +3888 +3889 +3890 +3891 +3892 +3893 +3894 +3895 +3896 +3897 +3898 +3899 +3900 +3901 +3902 +3903 +3904 +3905 +3906 +3907 +3908 +3909 +3910 +3911 +3912 +3913 +3914 +3915 +3916 +3917 +3918 +3919 +3920 +3921 +3922 +3923 +3924 +3925 +3926 +3927 +3928 +3929 +3930 +3931 +3932 +3933 +3934 +3935 +3936 +3937 +3938 +3939 +3940 +3941 +3942 +3943 +3944 +3945 +3946 +3947 +3948 +3949 +3950 +3951 +3952 +3953 +3954 +3955 +3956 +3957 +3958 +3959 +3960 +3961 +3962 +3963 +3964 +3965 +3966 +3967 +3968 +3969 +3970 +3971 +3972 +3973 +3974 +3975 +3976 +3977 +3978 +3979 +3980 +3981 +3982 +3983 +3984 +3985 +3986 +3987 +3988 +3989 +3990 +3991 +3992 +3993 +3994 +3995 +3996 +3997 +3998 +3999 +4000 +4001 +4002 +4003 +4004 +4005 +4006 +4007 +4008 +4009 +4010 +4011 +4012 +4013 +4014 +4015 +4016 +4017 +4018 +4019 +4020 +4021 +4022 +4023 +4024 +4025 +4026 +4027 +4028 +4029 +4030 +4031 +4032 +4033 +4034 +4035 +4036 +4037 +4038 +4039 +4040 +4041 +4042 +4043 +4044 +4045 +4046 +4047 +4048 +4049 +4050 +4051 +4052 +4053 +4054 +4055 +4056 +4057 +4058 +4059 +4060 +4061 +4062 +4063 +4064 +4065 +4066 +4067 +4068 +4069 +4070 +4071 +4072 +4073 +4074 +4075 +4076 +4077 +4078 +4079 +4080 +4081 +4082 +4083 +4084 +4085 +4086 +4087 +4088 +4089 +4090 +4091 +4092 +4093 +4094 +4095 +4096 +4097 +4098 +4099 +4100 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_matvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:47:58.590866.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 4102 +4103 +4104 +4105 +4106 +4107 +4108 +4109 +4110 +4111 +4112 +4113 +4114 +4115 +4116 +4117 +4118 +4119 +4120 +4121 +4122 +4123 +4124 +4125 +4126 +4127 +4128 +4129 +4130 +4131 +4132 +4133 +4134 +4135 +4136 +4137 +4138 +4139 +4140 +4141 +4142 +4143 +4144 +4145 +4146 +4147 +4148 +4149 +4150 +4151 +4152 +4153 +4154 +4155 +4156 +4157 +4158 +4159 +4160 +4161 +4162 +4163 +4164 +4165 +4166 +4167 +4168 +4169 +4170 +4171 +4172 +4173 +4174 +4175 +4176 +4177 +4178 +4179 +4180 +4181 +4182 +4183 +4184 +4185 +4186 +4187 +4188 +4189 +4190 +4191 +4192 +4193 +4194 +4195 +4196 +4197 +4198 +4199 +4200 +4201 +4202 +4203 +4204 +4205 +4206 +4207 +4208 +4209 +4210 +4211 +4212 +4213 +4214 +4215 +4216 +4217 +4218 +4219 +4220 +4221 +4222 +4223 +4224 +4225 +4226 +4227 +4228 +4229 +4230 +4231 +4232 +4233 +4234 +4235 +4236 +4237 +4238 +4239 +4240 +4241 +4242 +4243 +4244 +4245 +4246 +4247 +4248 +4249 +4250 +4251 +4252 +4253 +4254 +4255 +4256 +4257 +4258 +4259 +4260 +4261 +4262 +4263 +4264 +4265 +4266 +4267 +4268 +4269 +4270 +4271 +4272 +4273 +4274 +4275 +4276 +4277 +4278 +4279 +4280 +4281 +4282 +4283 +4284 +4285 +4286 +4287 +4288 +4289 +4290 +4291 +4292 +4293 +4294 +4295 +4296 +4297 +4298 +4299 +4300 +4301 +4302 +4303 +4304 +4305 +4306 +4307 +4308 +4309 +4310 +4311 +4312 +4313 +4314 +4315 +4316 +4317 +4318 +4319 +4320 +4321 +4322 +4323 +4324 +4325 +4326 +4327 +4328 +4329 +4330 +4331 +4332 +4333 +4334 +4335 +4336 +4337 +4338 +4339 +4340 +4341 +4342 +4343 +4344 +4345 +4346 +4347 +4348 +4349 +4350 +4351 +4352 +4353 +4354 +4355 +4356 +4357 +4358 +4359 +4360 +4361 +4362 +4363 +4364 +4365 +4366 +4367 +4368 +4369 +4370 +4371 +4372 +4373 +4374 +4375 +4376 +4377 +4378 +4379 +4380 +4381 +4382 +4383 +4384 +4385 +4386 +4387 +4388 +4389 +4390 +4391 +4392 +4393 +4394 +4395 +4396 +4397 +4398 +4399 +4400 +4401 +4402 +4403 +4404 +4405 +4406 +4407 +4408 +4409 +4410 +4411 +4412 +4413 +4414 +4415 +4416 +4417 +4418 +4419 +4420 +4421 +4422 +4423 +4424 +4425 +4426 +4427 +4428 +4429 +4430 +4431 +4432 +4433 +4434 +4435 +4436 +4437 +4438 +4439 +4440 +4441 +4442 +4443 +4444 +4445 +4446 +4447 +4448 +4449 +4450 +4451 +4452 +4453 +4454 +4455 +4456 +4457 +4458 +4459 +4460 +4461 +4462 +4463 +4464 +4465 +4466 +4467 +4468 +4469 +4470 +4471 +4472 +4473 +4474 +4475 +4476 +4477 +4478 +4479 +4480 +4481 +4482 +4483 +4484 +4485 +4486 +4487 +4488 +4489 +4490 +4491 +4492 +4493 +4494 +4495 +4496 +4497 +4498 +4499 +4500 +4501 +4502 +4503 +4504 +4505 +4506 +4507 +4508 +4509 +4510 +4511 +4512 +4513 +4514 +4515 +4516 +4517 +4518 +4519 +4520 +4521 +4522 +4523 +4524 +4525 +4526 +4527 +4528 +4529 +4530 +4531 +4532 +4533 +4534 +4535 +4536 +4537 +4538 +4539 +4540 +4541 +4542 +4543 +4544 +4545 +4546 +4547 +4548 +4549 +4550 +4551 +4552 +4553 +4554 +4555 +4556 +4557 +4558 +4559 +4560 +4561 +4562 +4563 +4564 +4565 +4566 +4567 +4568 +4569 +4570 +4571 +4572 +4573 +4574 +4575 +4576 +4577 +4578 +4579 +4580 +4581 +4582 +4583 +4584 +4585 +4586 +4587 +4588 +4589 +4590 +4591 +4592 +4593 +4594 +4595 +4596 +4597 +4598 +4599 +4600 +4601 +4602 +4603 +4604 +4605 +4606 +4607 +4608 +4609 +4610 +4611 +4612 +4613 +4614 +4615 +4616 +4617 +4618 +4619 +4620 +4621 +4622 +4623 +4624 +4625 +4626 +4627 +4628 +4629 +4630 +4631 +4632 +4633 +4634 +4635 +4636 +4637 +4638 +4639 +4640 +4641 +4642 +4643 +4644 +4645 +4646 +4647 +4648 +4649 +4650 +4651 +4652 +4653 +4654 +4655 +4656 +4657 +4658 +4659 +4660 +4661 +4662 +4663 +4664 +4665 +4666 +4667 +4668 +4669 +4670 +4671 +4672 +4673 +4674 +4675 +4676 +4677 +4678 +4679 +4680 +4681 +4682 +4683 +4684 +4685 +4686 +4687 +4688 +4689 +4690 +4691 +4692 +4693 +4694 +4695 +4696 +4697 +4698 +4699 +4700 +4701 +4702 +4703 +4704 +4705 +4706 +4707 +4708 +4709 +4710 +4711 +4712 +4713 +4714 +4715 +4716 +4717 +4718 +4719 +4720 +4721 +4722 +4723 +4724 +4725 +4726 +4727 +4728 +4729 +4730 +4731 +4732 +4733 +4734 +4735 +4736 +4737 +4738 +4739 +4740 +4741 +4742 +4743 +4744 +4745 +4746 +4747 +4748 +4749 +4750 +4751 +4752 +4753 +4754 +4755 +4756 +4757 +4758 +4759 +4760 +4761 +4762 +4763 +4764 +4765 +4766 +4767 +4768 +4769 +4770 +4771 +4772 +4773 +4774 +4775 +4776 +4777 +4778 +4779 +4780 +4781 +4782 +4783 +4784 +4785 +4786 +4787 +4788 +4789 +4790 +4791 +4792 +4793 +4794 +4795 +4796 +4797 +4798 +4799 +4800 +4801 +4802 +4803 +4804 +4805 +4806 +4807 +4808 +4809 +4810 +4811 +4812 +4813 +4814 +4815 +4816 +4817 +4818 +4819 +4820 +4821 +4822 +4823 +4824 +4825 +4826 +4827 +4828 +4829 +4830 +4831 +4832 +4833 +4834 +4835 +4836 +4837 +4838 +4839 +4840 +4841 +4842 +4843 +4844 +4845 +4846 +4847 +4848 +4849 +4850 +4851 +4852 +4853 +4854 +4855 +4856 +4857 +4858 +4859 +4860 +4861 +4862 +4863 +4864 +4865 +4866 +4867 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_lmatvec_ip_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:50:45.616699.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp1 : array +tmp10 : array +tmp100 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp106 : array +tmp107 : array +tmp108 : array +tmp11 : array +tmp110 : array +tmp112 : array +tmp114 : array +tmp116 : array +tmp118 : array +tmp119 : array +tmp121 : array +tmp123 : array +tmp125 : array +tmp127 : array +tmp129 : array +tmp13 : array +tmp131 : array +tmp133 : array +tmp135 : array +tmp137 : array +tmp138 : array +tmp140 : array +tmp142 : array +tmp143 : array +tmp145 : array +tmp147 : array +tmp148 : array +tmp15 : array +tmp150 : array +tmp151 : array +tmp153 : array +tmp155 : array +tmp156 : array +tmp158 : array +tmp159 : array +tmp161 : array +tmp162 : array +tmp164 : array +tmp166 : array +tmp167 : array +tmp168 : array +tmp17 : array +tmp170 : array +tmp171 : array +tmp172 : array +tmp174 : array +tmp175 : array +tmp176 : array +tmp177 : array +tmp179 : array +tmp181 : array +tmp182 : array +tmp183 : array +tmp184 : array +tmp185 : array +tmp187 : array +tmp188 : array +tmp189 : array +tmp19 : array +tmp190 : array +tmp192 : array +tmp194 : array +tmp195 : array +tmp196 : array +tmp197 : array +tmp198 : array +tmp199 : array +tmp2 : array +tmp201 : array +tmp203 : array +tmp204 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp208 : array +tmp209 : array +tmp21 : array +tmp211 : array +tmp213 : array +tmp215 : array +tmp217 : array +tmp219 : array +tmp22 : array +tmp220 : array +tmp221 : array +tmp222 : array +tmp223 : array +tmp225 : array +tmp226 : array +tmp227 : array +tmp228 : array +tmp23 : array +tmp230 : array +tmp231 : array +tmp239 : array +tmp241 : array +tmp246 : array +tmp247 : array +tmp249 : array +tmp25 : array +tmp255 : array +tmp257 : array +tmp264 : array +tmp265 : array +tmp267 : array +tmp268 : array +tmp27 : array +tmp270 : array +tmp271 : array +tmp273 : array +tmp28 : array +tmp280 : array +tmp283 : array +tmp294 : array +tmp296 : array +tmp298 : array +tmp30 : array +tmp300 : array +tmp302 : array +tmp304 : array +tmp310 : array +tmp311 : array +tmp313 : array +tmp314 : array +tmp316 : array +tmp318 : array +tmp32 : array +tmp320 : array +tmp325 : array +tmp326 : array +tmp327 : array +tmp329 : array +tmp33 : array +tmp334 : array +tmp335 : array +tmp337 : array +tmp339 : array +tmp34 : array +tmp340 : array +tmp344 : array +tmp346 : array +tmp351 : array +tmp352 : array +tmp354 : array +tmp358 : array +tmp36 : array +tmp369 : array +tmp37 : array +tmp375 : array +tmp377 : array +tmp39 : array +tmp4 : array +tmp41 : array +tmp415 : array +tmp418 : array +tmp42 : array +tmp420 : array +tmp44 : array +tmp45 : array +tmp46 : array +tmp461 : array +tmp462 : array +tmp463 : array +tmp464 : array +tmp467 : array +tmp469 : array +tmp47 : array +tmp471 : array +tmp48 : array +tmp486 : array +tmp487 : array +tmp489 : array +tmp491 : array +tmp492 : array +tmp493 : array +tmp5 : array +tmp50 : array +tmp52 : array +tmp54 : array +tmp55 : array +tmp56 : array +tmp57 : array +tmp59 : array +tmp60 : array +tmp62 : array +tmp64 : array +tmp65 : array +tmp67 : array +tmp68 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp74 : array +tmp75 : array +tmp77 : array +tmp78 : array +tmp79 : array +tmp8 : array +tmp80 : array +tmp82 : array +tmp83 : array +tmp85 : array +tmp87 : array +tmp89 : array +tmp91 : array +tmp94 : array +tmp97 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 4869 +4870 +4871 +4872 +4873 +4874 +4875 +4876 +4877 +4878 +4879 +4880 +4881 +4882 +4883 +4884 +4885 +4886 +4887 +4888 +4889 +4890 +4891 +4892 +4893 +4894 +4895 +4896 +4897 +4898 +4899 +4900 +4901 +4902 +4903 +4904 +4905 +4906 +4907 +4908 +4909 +4910 +4911 +4912 +4913 +4914 +4915 +4916 +4917 +4918 +4919 +4920 +4921 +4922 +4923 +4924 +4925 +4926 +4927 +4928 +4929 +4930 +4931 +4932 +4933 +4934 +4935 +4936 +4937 +4938 +4939 +4940 +4941 +4942 +4943 +4944 +4945 +4946 +4947 +4948 +4949 +4950 +4951 +4952 +4953 +4954 +4955 +4956 +4957 +4958 +4959 +4960 +4961 +4962 +4963 +4964 +4965 +4966 +4967 +4968 +4969 +4970 +4971 +4972 +4973 +4974 +4975 +4976 +4977 +4978 +4979 +4980 +4981 +4982 +4983 +4984 +4985 +4986 +4987 +4988 +4989 +4990 +4991 +4992 +4993 +4994 +4995 +4996 +4997 +4998 +4999 +5000 +5001 +5002 +5003 +5004 +5005 +5006 +5007 +5008 +5009 +5010 +5011 +5012 +5013 +5014 +5015 +5016 +5017 +5018 +5019 +5020 +5021 +5022 +5023 +5024 +5025 +5026 +5027 +5028 +5029 +5030 +5031 +5032 +5033 +5034 +5035 +5036 +5037 +5038 +5039 +5040 +5041 +5042 +5043 +5044 +5045 +5046 +5047 +5048 +5049 +5050 +5051 +5052 +5053 +5054 +5055 +5056 +5057 +5058 +5059 +5060 +5061 +5062 +5063 +5064 +5065 +5066 +5067 +5068 +5069 +5070 +5071 +5072 +5073 +5074 +5075 +5076 +5077 +5078 +5079 +5080 +5081 +5082 +5083 +5084 +5085 +5086 +5087 +5088 +5089 +5090 +5091 +5092 +5093 +5094 +5095 +5096 +5097 +5098 +5099 +5100 +5101 +5102 +5103 +5104 +5105 +5106 +5107 +5108 +5109 +5110 +5111 +5112 +5113 +5114 +5115 +5116 +5117 +5118 +5119 +5120 +5121 +5122 +5123 +5124 +5125 +5126 +5127 +5128 +5129 +5130 +5131 +5132 +5133 +5134 +5135 +5136 +5137 +5138 +5139 +5140 +5141 +5142 +5143 +5144 +5145 +5146 +5147 +5148 +5149 +5150 +5151 +5152 +5153 +5154 +5155 +5156 +5157 +5158 +5159 +5160 +5161 +5162 +5163 +5164 +5165 +5166 +5167 +5168 +5169 +5170 +5171 +5172 +5173 +5174 +5175 +5176 +5177 +5178 +5179 +5180 +5181 +5182 +5183 +5184 +5185 +5186 +5187 +5188 +5189 +5190 +5191 +5192 +5193 +5194 +5195 +5196 +5197 +5198 +5199 +5200 +5201 +5202 +5203 +5204 +5205 +5206 +5207 +5208 +5209 +5210 +5211 +5212 +5213 +5214 +5215 +5216 +5217 +5218 +5219 +5220 +5221 +5222 +5223 +5224 +5225 +5226 +5227 +5228 +5229 +5230 +5231 +5232 +5233 +5234 +5235 +5236 +5237 +5238 +5239 +5240 +5241 +5242 +5243 +5244 +5245 +5246 +5247 +5248 +5249 +5250 +5251 +5252 +5253 +5254 +5255 +5256 +5257 +5258 +5259 +5260 +5261 +5262 +5263 +5264 +5265 +5266 +5267 +5268 +5269 +5270 +5271 +5272 +5273 +5274 +5275 +5276 +5277 +5278 +5279 +5280 +5281 +5282 +5283 +5284 +5285 +5286 +5287 +5288 +5289 +5290 +5291 +5292 +5293 +5294 +5295 +5296 +5297 +5298 +5299 +5300 +5301 +5302 +5303 +5304 +5305 +5306 +5307 +5308 +5309 +5310 +5311 +5312 +5313 +5314 +5315 +5316 +5317 +5318 +5319 +5320 +5321 +5322 +5323 +5324 +5325 +5326 +5327 +5328 +5329 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_lmatvec_ip(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:50:45.734705.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 5331 +5332 +5333 +5334 +5335 +5336 +5337 +5338 +5339 +5340 +5341 +5342 +5343 +5344 +5345 +5346 +5347 +5348 +5349 +5350 +5351 +5352 +5353 +5354 +5355 +5356 +5357 +5358 +5359 +5360 +5361 +5362 +5363 +5364 +5365 +5366 +5367 +5368 +5369 +5370 +5371 +5372 +5373 +5374 +5375 +5376 +5377 +5378 +5379 +5380 +5381 +5382 +5383 +5384 +5385 +5386 +5387 +5388 +5389 +5390 +5391 +5392 +5393 +5394 +5395 +5396 +5397 +5398 +5399 +5400 +5401 +5402 +5403 +5404 +5405 +5406 +5407 +5408 +5409 +5410 +5411 +5412 +5413 +5414 +5415 +5416 +5417 +5418 +5419 +5420 +5421 +5422 +5423 +5424 +5425 +5426 +5427 +5428 +5429 +5430 +5431 +5432 +5433 +5434 +5435 +5436 +5437 +5438 +5439 +5440 +5441 +5442 +5443 +5444 +5445 +5446 +5447 +5448 +5449 +5450 +5451 +5452 +5453 +5454 +5455 +5456 +5457 +5458 +5459 +5460 +5461 +5462 +5463 +5464 +5465 +5466 +5467 +5468 +5469 +5470 +5471 +5472 +5473 +5474 +5475 +5476 +5477 +5478 +5479 +5480 +5481 +5482 +5483 +5484 +5485 +5486 +5487 +5488 +5489 +5490 +5491 +5492 +5493 +5494 +5495 +5496 +5497 +5498 +5499 +5500 +5501 +5502 +5503 +5504 +5505 +5506 +5507 +5508 +5509 +5510 +5511 +5512 +5513 +5514 +5515 +5516 +5517 +5518 +5519 +5520 +5521 +5522 +5523 +5524 +5525 +5526 +5527 +5528 +5529 +5530 +5531 +5532 +5533 +5534 +5535 +5536 +5537 +5538 +5539 +5540 +5541 +5542 +5543 +5544 +5545 +5546 +5547 +5548 +5549 +5550 +5551 +5552 +5553 +5554 +5555 +5556 +5557 +5558 +5559 +5560 +5561 +5562 +5563 +5564 +5565 +5566 +5567 +5568 +5569 +5570 +5571 +5572 +5573 +5574 +5575 +5576 +5577 +5578 +5579 +5580 +5581 +5582 +5583 +5584 +5585 +5586 +5587 +5588 +5589 +5590 +5591 +5592 +5593 +5594 +5595 +5596 +5597 +5598 +5599 +5600 +5601 +5602 +5603 +5604 +5605 +5606 +5607 +5608 +5609 +5610 +5611 +5612 +5613 +5614 +5615 +5616 +5617 +5618 +5619 +5620 +5621 +5622 +5623 +5624 +5625 +5626 +5627 +5628 +5629 +5630 +5631 +5632 +5633 +5634 +5635 +5636 +5637 +5638 +5639 +5640 +5641 +5642 +5643 +5644 +5645 +5646 +5647 +5648 +5649 +5650 +5651 +5652 +5653 +5654 +5655 +5656 +5657 +5658 +5659 +5660 +5661 +5662 +5663 +5664 +5665 +5666 +5667 +5668 +5669 +5670 +5671 +5672 +5673 +5674 +5675 +5676 +5677 +5678 +5679 +5680 +5681 +5682 +5683 +5684 +5685 +5686 +5687 +5688 +5689 +5690 +5691 +5692 +5693 +5694 +5695 +5696 +5697 +5698 +5699 +5700 +5701 +5702 +5703 +5704 +5705 +5706 +5707 +5708 +5709 +5710 +5711 +5712 +5713 +5714 +5715 +5716 +5717 +5718 +5719 +5720 +5721 +5722 +5723 +5724 +5725 +5726 +5727 +5728 +5729 +5730 +5731 +5732 +5733 +5734 +5735 +5736 +5737 +5738 +5739 +5740 +5741 +5742 +5743 +5744 +5745 +5746 +5747 +5748 +5749 +5750 +5751 +5752 +5753 +5754 +5755 +5756 +5757 +5758 +5759 +5760 +5761 +5762 +5763 +5764 +5765 +5766 +5767 +5768 +5769 +5770 +5771 +5772 +5773 +5774 +5775 +5776 +5777 +5778 +5779 +5780 +5781 +5782 +5783 +5784 +5785 +5786 +5787 +5788 +5789 +5790 +5791 +5792 +5793 +5794 +5795 +5796 +5797 +5798 +5799 +5800 +5801 +5802 +5803 +5804 +5805 +5806 +5807 +5808 +5809 +5810 +5811 +5812 +5813 +5814 +5815 +5816 +5817 +5818 +5819 +5820 +5821 +5822 +5823 +5824 +5825 +5826 +5827 +5828 +5829 +5830 +5831 +5832 +5833 +5834 +5835 +5836 +5837 +5838 +5839 +5840 +5841 +5842 +5843 +5844 +5845 +5846 +5847 +5848 +5849 +5850 +5851 +5852 +5853 +5854 +5855 +5856 +5857 +5858 +5859 +5860 +5861 +5862 +5863 +5864 +5865 +5866 +5867 +5868 +5869 +5870 +5871 +5872 +5873 +5874 +5875 +5876 +5877 +5878 +5879 +5880 +5881 +5882 +5883 +5884 +5885 +5886 +5887 +5888 +5889 +5890 +5891 +5892 +5893 +5894 +5895 +5896 +5897 +5898 +5899 +5900 +5901 +5902 +5903 +5904 +5905 +5906 +5907 +5908 +5909 +5910 +5911 +5912 +5913 +5914 +5915 +5916 +5917 +5918 +5919 +5920 +5921 +5922 +5923 +5924 +5925 +5926 +5927 +5928 +5929 +5930 +5931 +5932 +5933 +5934 +5935 +5936 +5937 +5938 +5939 +5940 +5941 +5942 +5943 +5944 +5945 +5946 +5947 +5948 +5949 +5950 +5951 +5952 +5953 +5954 +5955 +5956 +5957 +5958 +5959 +5960 +5961 +5962 +5963 +5964 +5965 +5966 +5967 +5968 +5969 +5970 +5971 +5972 +5973 +5974 +5975 +5976 +5977 +5978 +5979 +5980 +5981 +5982 +5983 +5984 +5985 +5986 +5987 +5988 +5989 +5990 +5991 +5992 +5993 +5994 +5995 +5996 +5997 +5998 +5999 +6000 +6001 +6002 +6003 +6004 +6005 +6006 +6007 +6008 +6009 +6010 +6011 +6012 +6013 +6014 +6015 +6016 +6017 +6018 +6019 +6020 +6021 +6022 +6023 +6024 +6025 +6026 +6027 +6028 +6029 +6030 +6031 +6032 +6033 +6034 +6035 +6036 +6037 +6038 +6039 +6040 +6041 +6042 +6043 +6044 +6045 +6046 +6047 +6048 +6049 +6050 +6051 +6052 +6053 +6054 +6055 +6056 +6057 +6058 +6059 +6060 +6061 +6062 +6063 +6064 +6065 +6066 +6067 +6068 +6069 +6070 +6071 +6072 +6073 +6074 +6075 +6076 +6077 +6078 +6079 +6080 +6081 +6082 +6083 +6084 +6085 +6086 +6087 +6088 +6089 +6090 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFCCSD.hbar_lmatvec_ea_intermediates(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:55.593012.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp100 : array +tmp101 : array +tmp102 : array +tmp103 : array +tmp105 : array +tmp106 : array +tmp108 : array +tmp109 : array +tmp11 : array +tmp110 : array +tmp111 : array +tmp113 : array +tmp115 : array +tmp117 : array +tmp119 : array +tmp121 : array +tmp122 : array +tmp124 : array +tmp13 : array +tmp132 : array +tmp133 : array +tmp135 : array +tmp136 : array +tmp138 : array +tmp139 : array +tmp141 : array +tmp142 : array +tmp144 : array +tmp146 : array +tmp148 : array +tmp149 : array +tmp151 : array +tmp152 : array +tmp154 : array +tmp155 : array +tmp157 : array +tmp158 : array +tmp160 : array +tmp162 : array +tmp163 : array +tmp165 : array +tmp166 : array +tmp168 : array +tmp170 : array +tmp171 : array +tmp172 : array +tmp174 : array +tmp175 : array +tmp177 : array +tmp178 : array +tmp179 : array +tmp180 : array +tmp181 : array +tmp182 : array +tmp184 : array +tmp185 : array +tmp19 : array +tmp190 : array +tmp192 : array +tmp194 : array +tmp195 : array +tmp196 : array +tmp197 : array +tmp198 : array +tmp199 : array +tmp2 : array +tmp20 : array +tmp201 : array +tmp203 : array +tmp205 : array +tmp206 : array +tmp207 : array +tmp208 : array +tmp210 : array +tmp211 : array +tmp213 : array +tmp214 : array +tmp215 : array +tmp216 : array +tmp217 : array +tmp218 : array +tmp22 : array +tmp220 : array +tmp221 : array +tmp23 : array +tmp236 : array +tmp239 : array +tmp24 : array +tmp243 : array +tmp246 : array +tmp250 : array +tmp251 : array +tmp253 : array +tmp255 : array +tmp257 : array +tmp26 : array +tmp263 : array +tmp265 : array +tmp271 : array +tmp272 : array +tmp274 : array +tmp275 : array +tmp277 : array +tmp279 : array +tmp281 : array +tmp29 : array +tmp30 : array +tmp301 : array +tmp303 : array +tmp309 : array +tmp31 : array +tmp310 : array +tmp312 : array +tmp313 : array +tmp315 : array +tmp317 : array +tmp319 : array +tmp33 : array +tmp330 : array +tmp332 : array +tmp334 : array +tmp335 : array +tmp34 : array +tmp36 : array +tmp38 : array +tmp387 : array +tmp39 : array +tmp4 : array +tmp40 : array +tmp41 : array +tmp42 : array +tmp426 : array +tmp44 : array +tmp47 : array +tmp49 : array +tmp490 : array +tmp5 : array +tmp52 : array +tmp53 : array +tmp55 : array +tmp57 : array +tmp58 : array +tmp60 : array +tmp61 : array +tmp63 : array +tmp64 : array +tmp66 : array +tmp67 : array +tmp69 : array +tmp7 : array +tmp70 : array +tmp72 : array +tmp73 : array +tmp75 : array +tmp77 : array +tmp79 : array +tmp8 : array +tmp81 : array +tmp82 : array +tmp84 : array +tmp85 : array +tmp87 : array +tmp89 : array +tmp91 : array +tmp92 : array +tmp94 : array +tmp95 : array +tmp97 : array +tmp99 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 6092 +6093 +6094 +6095 +6096 +6097 +6098 +6099 +6100 +6101 +6102 +6103 +6104 +6105 +6106 +6107 +6108 +6109 +6110 +6111 +6112 +6113 +6114 +6115 +6116 +6117 +6118 +6119 +6120 +6121 +6122 +6123 +6124 +6125 +6126 +6127 +6128 +6129 +6130 +6131 +6132 +6133 +6134 +6135 +6136 +6137 +6138 +6139 +6140 +6141 +6142 +6143 +6144 +6145 +6146 +6147 +6148 +6149 +6150 +6151 +6152 +6153 +6154 +6155 +6156 +6157 +6158 +6159 +6160 +6161 +6162 +6163 +6164 +6165 +6166 +6167 +6168 +6169 +6170 +6171 +6172 +6173 +6174 +6175 +6176 +6177 +6178 +6179 +6180 +6181 +6182 +6183 +6184 +6185 +6186 +6187 +6188 +6189 +6190 +6191 +6192 +6193 +6194 +6195 +6196 +6197 +6198 +6199 +6200 +6201 +6202 +6203 +6204 +6205 +6206 +6207 +6208 +6209 +6210 +6211 +6212 +6213 +6214 +6215 +6216 +6217 +6218 +6219 +6220 +6221 +6222 +6223 +6224 +6225 +6226 +6227 +6228 +6229 +6230 +6231 +6232 +6233 +6234 +6235 +6236 +6237 +6238 +6239 +6240 +6241 +6242 +6243 +6244 +6245 +6246 +6247 +6248 +6249 +6250 +6251 +6252 +6253 +6254 +6255 +6256 +6257 +6258 +6259 +6260 +6261 +6262 +6263 +6264 +6265 +6266 +6267 +6268 +6269 +6270 +6271 +6272 +6273 +6274 +6275 +6276 +6277 +6278 +6279 +6280 +6281 +6282 +6283 +6284 +6285 +6286 +6287 +6288 +6289 +6290 +6291 +6292 +6293 +6294 +6295 +6296 +6297 +6298 +6299 +6300 +6301 +6302 +6303 +6304 +6305 +6306 +6307 +6308 +6309 +6310 +6311 +6312 +6313 +6314 +6315 +6316 +6317 +6318 +6319 +6320 +6321 +6322 +6323 +6324 +6325 +6326 +6327 +6328 +6329 +6330 +6331 +6332 +6333 +6334 +6335 +6336 +6337 +6338 +6339 +6340 +6341 +6342 +6343 +6344 +6345 +6346 +6347 +6348 +6349 +6350 +6351 +6352 +6353 +6354 +6355 +6356 +6357 +6358 +6359 +6360 +6361 +6362 +6363 +6364 +6365 +6366 +6367 +6368 +6369 +6370 +6371 +6372 +6373 +6374 +6375 +6376 +6377 +6378 +6379 +6380 +6381 +6382 +6383 +6384 +6385 +6386 +6387 +6388 +6389 +6390 +6391 +6392 +6393 +6394 +6395 +6396 +6397 +6398 +6399 +6400 +6401 +6402 +6403 +6404 +6405 +6406 +6407 +6408 +6409 +6410 +6411 +6412 +6413 +6414 +6415 +6416 +6417 +6418 +6419 +6420 +6421 +6422 +6423 +6424 +6425 +6426 +6427 +6428 +6429 +6430 +6431 +6432 +6433 +6434 +6435 +6436 +6437 +6438 +6439 +6440 +6441 +6442 +6443 +6444 +6445 +6446 +6447 +6448 +6449 +6450 +6451 +6452 +6453 +6454 +6455 +6456 | |
+
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+
+
+
+ ebcc.codegen.UDFCCSD.hbar_lmatvec_ea(f=None, r1=None, r2=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T20:53:55.701176.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFCCSD.py
+ 6458 +6459 +6460 +6461 +6462 +6463 +6464 +6465 +6466 +6467 +6468 +6469 +6470 +6471 +6472 +6473 +6474 +6475 +6476 +6477 +6478 +6479 +6480 +6481 +6482 +6483 +6484 +6485 +6486 +6487 +6488 +6489 +6490 +6491 +6492 +6493 +6494 +6495 +6496 +6497 +6498 +6499 +6500 +6501 +6502 +6503 +6504 +6505 +6506 +6507 +6508 +6509 +6510 +6511 +6512 +6513 +6514 +6515 +6516 +6517 +6518 +6519 +6520 +6521 +6522 +6523 +6524 +6525 +6526 +6527 +6528 +6529 +6530 +6531 +6532 +6533 +6534 +6535 +6536 +6537 +6538 +6539 +6540 +6541 +6542 +6543 +6544 +6545 +6546 +6547 +6548 +6549 +6550 +6551 +6552 +6553 +6554 +6555 +6556 +6557 +6558 +6559 +6560 +6561 +6562 +6563 +6564 +6565 +6566 +6567 +6568 +6569 +6570 +6571 +6572 +6573 +6574 +6575 +6576 +6577 +6578 +6579 +6580 +6581 +6582 +6583 +6584 +6585 +6586 +6587 +6588 +6589 +6590 +6591 +6592 +6593 +6594 +6595 +6596 +6597 +6598 +6599 +6600 +6601 +6602 +6603 +6604 +6605 +6606 +6607 +6608 +6609 +6610 +6611 +6612 +6613 +6614 +6615 +6616 +6617 +6618 +6619 +6620 +6621 +6622 +6623 +6624 +6625 +6626 +6627 +6628 +6629 +6630 +6631 +6632 +6633 +6634 +6635 +6636 +6637 +6638 +6639 +6640 +6641 +6642 +6643 +6644 +6645 +6646 +6647 +6648 +6649 +6650 +6651 +6652 +6653 +6654 +6655 +6656 +6657 +6658 +6659 +6660 +6661 +6662 +6663 +6664 +6665 +6666 +6667 +6668 +6669 +6670 +6671 +6672 +6673 +6674 +6675 +6676 +6677 +6678 +6679 +6680 +6681 +6682 +6683 +6684 +6685 +6686 +6687 +6688 +6689 +6690 +6691 +6692 +6693 +6694 +6695 +6696 +6697 +6698 +6699 +6700 +6701 +6702 +6703 +6704 +6705 +6706 +6707 +6708 +6709 +6710 +6711 +6712 +6713 +6714 +6715 +6716 +6717 +6718 +6719 +6720 +6721 +6722 +6723 +6724 +6725 +6726 +6727 +6728 +6729 +6730 +6731 +6732 +6733 +6734 +6735 +6736 +6737 +6738 +6739 +6740 +6741 +6742 +6743 +6744 +6745 +6746 +6747 +6748 +6749 +6750 +6751 +6752 +6753 +6754 +6755 +6756 +6757 +6758 +6759 +6760 +6761 +6762 +6763 +6764 +6765 +6766 +6767 +6768 +6769 +6770 +6771 +6772 +6773 +6774 +6775 +6776 +6777 +6778 +6779 +6780 +6781 +6782 +6783 +6784 +6785 +6786 +6787 +6788 +6789 +6790 +6791 +6792 +6793 +6794 +6795 +6796 +6797 +6798 +6799 +6800 +6801 +6802 +6803 +6804 +6805 +6806 +6807 +6808 +6809 +6810 +6811 +6812 +6813 +6814 +6815 +6816 +6817 +6818 +6819 +6820 +6821 +6822 +6823 +6824 +6825 +6826 +6827 +6828 +6829 +6830 +6831 +6832 +6833 +6834 +6835 +6836 +6837 +6838 +6839 +6840 +6841 +6842 +6843 +6844 +6845 +6846 +6847 +6848 +6849 +6850 +6851 +6852 +6853 +6854 +6855 +6856 +6857 +6858 +6859 +6860 +6861 +6862 +6863 +6864 +6865 +6866 +6867 +6868 +6869 +6870 +6871 +6872 +6873 +6874 +6875 +6876 +6877 +6878 +6879 +6880 +6881 +6882 +6883 +6884 +6885 +6886 +6887 +6888 +6889 +6890 +6891 +6892 +6893 +6894 +6895 +6896 +6897 +6898 +6899 +6900 +6901 +6902 +6903 +6904 +6905 +6906 +6907 +6908 +6909 +6910 +6911 +6912 +6913 +6914 +6915 +6916 +6917 +6918 +6919 +6920 +6921 +6922 +6923 +6924 +6925 +6926 +6927 +6928 +6929 +6930 +6931 +6932 +6933 +6934 +6935 +6936 +6937 +6938 +6939 +6940 +6941 +6942 +6943 +6944 +6945 +6946 +6947 +6948 +6949 +6950 +6951 +6952 +6953 +6954 +6955 +6956 +6957 +6958 +6959 +6960 +6961 +6962 +6963 +6964 +6965 +6966 +6967 +6968 +6969 +6970 +6971 +6972 +6973 +6974 +6975 +6976 +6977 +6978 +6979 +6980 +6981 +6982 +6983 +6984 +6985 +6986 +6987 +6988 +6989 +6990 +6991 +6992 +6993 +6994 +6995 +6996 +6997 +6998 +6999 +7000 +7001 +7002 +7003 +7004 +7005 +7006 +7007 +7008 +7009 +7010 +7011 +7012 +7013 +7014 +7015 +7016 +7017 +7018 +7019 +7020 +7021 +7022 +7023 +7024 +7025 +7026 +7027 +7028 +7029 +7030 +7031 +7032 +7033 +7034 +7035 +7036 +7037 +7038 +7039 +7040 +7041 +7042 +7043 +7044 +7045 +7046 +7047 +7048 +7049 +7050 +7051 +7052 +7053 +7054 +7055 +7056 +7057 +7058 +7059 +7060 +7061 +7062 +7063 +7064 +7065 +7066 +7067 +7068 +7069 +7070 +7071 +7072 +7073 +7074 +7075 +7076 +7077 +7078 +7079 +7080 +7081 +7082 +7083 +7084 +7085 +7086 +7087 +7088 +7089 +7090 +7091 +7092 +7093 +7094 +7095 +7096 +7097 +7098 +7099 +7100 +7101 +7102 +7103 +7104 +7105 +7106 +7107 +7108 +7109 +7110 +7111 +7112 +7113 +7114 +7115 +7116 +7117 +7118 +7119 +7120 +7121 +7122 +7123 +7124 +7125 +7126 +7127 +7128 +7129 +7130 +7131 +7132 +7133 +7134 +7135 +7136 +7137 +7138 +7139 +7140 +7141 +7142 +7143 +7144 +7145 +7146 +7147 +7148 +7149 +7150 +7151 +7152 +7153 +7154 +7155 +7156 +7157 +7158 +7159 +7160 +7161 +7162 +7163 +7164 +7165 +7166 +7167 +7168 +7169 +7170 +7171 +7172 +7173 +7174 +7175 +7176 +7177 +7178 +7179 +7180 +7181 +7182 +7183 +7184 +7185 +7186 +7187 +7188 +7189 +7190 +7191 +7192 +7193 +7194 +7195 +7196 +7197 +7198 +7199 +7200 +7201 +7202 +7203 +7204 +7205 +7206 +7207 +7208 +7209 +7210 +7211 +7212 +7213 +7214 +7215 +7216 +7217 +7218 +7219 +7220 +7221 +7222 +7223 +7224 +7225 +7226 +7227 +7228 +7229 +7230 +7231 +7232 +7233 +7234 +7235 +7236 +7237 +7238 +7239 +7240 +7241 | |
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diff --git a/reference/codegen/UDFDCD/index.html b/reference/codegen/UDFDCD/index.html
new file mode 100644
index 00000000..51e4e1be
--- /dev/null
+++ b/reference/codegen/UDFDCD/index.html
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+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:08:58.063564 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
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+
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+
+
+ ebcc.codegen.UDFDCD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:08:58.781780.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFDCD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 | |
+
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+ ebcc.codegen.UDFDCD.update_amps(f=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:09:16.572318.
Parameters
+f : Namespace of arrays + Fock matrix. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFDCD.py
+ 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 | |
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diff --git a/reference/codegen/UDFDCSD/index.html b/reference/codegen/UDFDCSD/index.html
new file mode 100644
index 00000000..2acc663a
--- /dev/null
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+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T22:11:19.899459 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
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+ ebcc.codegen.UDFDCSD.energy(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:11:21.706198.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFDCSD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
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+ ebcc.codegen.UDFDCSD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T22:12:46.857900.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFDCSD.py
+ 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 +580 +581 +582 +583 +584 +585 +586 +587 +588 +589 +590 +591 +592 +593 +594 +595 +596 +597 +598 +599 +600 +601 +602 +603 +604 +605 +606 +607 +608 +609 +610 +611 +612 +613 +614 +615 +616 +617 +618 +619 +620 +621 +622 +623 +624 +625 +626 +627 +628 +629 +630 +631 +632 +633 +634 +635 +636 +637 +638 +639 +640 +641 +642 +643 +644 +645 +646 +647 +648 +649 +650 +651 +652 +653 +654 +655 +656 +657 +658 +659 +660 +661 +662 +663 +664 +665 +666 +667 +668 +669 +670 +671 +672 +673 +674 +675 +676 +677 +678 +679 +680 +681 +682 +683 +684 +685 +686 +687 +688 +689 +690 +691 +692 +693 +694 +695 +696 +697 +698 +699 +700 +701 +702 +703 +704 +705 +706 +707 +708 +709 +710 +711 +712 +713 +714 +715 +716 +717 +718 +719 +720 +721 +722 +723 +724 +725 +726 +727 +728 +729 +730 +731 +732 +733 +734 +735 +736 +737 +738 +739 +740 +741 +742 +743 +744 +745 +746 +747 +748 +749 +750 +751 +752 +753 +754 +755 +756 +757 +758 +759 +760 +761 +762 +763 +764 +765 +766 +767 +768 +769 +770 +771 +772 +773 +774 +775 +776 +777 +778 +779 +780 +781 +782 +783 +784 +785 +786 +787 +788 +789 +790 +791 +792 +793 +794 +795 +796 +797 +798 +799 +800 +801 +802 +803 +804 +805 +806 +807 +808 +809 +810 +811 +812 | |
+
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diff --git a/reference/codegen/UDFQCISD/index.html b/reference/codegen/UDFQCISD/index.html
new file mode 100644
index 00000000..95ac7b50
--- /dev/null
+++ b/reference/codegen/UDFQCISD/index.html
@@ -0,0 +1,1085 @@
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:55:35.384445 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFQCISD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:36.098346.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFQCISD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UDFQCISD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:56:02.936488.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UDFQCISD.py
+ 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 | |
+
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diff --git a/reference/codegen/UMP2/index.html b/reference/codegen/UMP2/index.html
new file mode 100644
index 00000000..d3d85671
--- /dev/null
+++ b/reference/codegen/UMP2/index.html
@@ -0,0 +1,1622 @@
+
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+
+
+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-17T12:50:39.755861 +
- python version: 3.10.12 (main, Jul 29 2024, 16:56:48) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /home/ollie/git/albert/albert/codegen/einsum.py +
- node: ollie-desktop +
- system: Linux +
- processor: x86_64 +
- release: 6.8.0-40-generic +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:40.052651.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.make_rdm1_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:40.538044.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm1 : Namespace of arrays + One-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.make_rdm2_f(l2=None, t2=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:40.613028.
Parameters
+l2 : Namespace of arrays + L2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes.
+Returns
+rdm2 : Namespace of arrays + Two-particle reduced density matrix.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ip_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:43.552897.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp12 : array +tmp2 : array +tmp4 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ip(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:43.558443.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ea_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:46.493813.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp10 : array +tmp12 : array +tmp2 : array +tmp4 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ea(f=None, r1=None, r2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:46.498983.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 | |
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ee_intermediates(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:53.173336.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+tmp17 : array +tmp19 : array +tmp2 : array +tmp23 : array +tmp25 : array +tmp32 : array +tmp34 : array +tmp4 : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP2.hbar_matvec_ee(f=None, r1=None, r2=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-17T12:50:53.183561.
Parameters
+f : Namespace of arrays + Fock matrix. +r1 : Namespace of arrays + R1 amplitudes. +r2 : Namespace of arrays + R2 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+r1new : Namespace of arrays + Updated R1 residuals. +r2new : Namespace of arrays + Updated R2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP2.py
+ 433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 +568 +569 +570 +571 +572 +573 +574 +575 +576 +577 +578 +579 | |
+
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diff --git a/reference/codegen/UMP3/index.html b/reference/codegen/UMP3/index.html
new file mode 100644
index 00000000..3379511d
--- /dev/null
+++ b/reference/codegen/UMP3/index.html
@@ -0,0 +1,376 @@
+
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+
+
+
+
+
+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:27:32.086295 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UMP3.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:27:38.705629.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_mp : array
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UMP3.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 | |
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diff --git a/reference/codegen/UQCISD/index.html b/reference/codegen/UQCISD/index.html
new file mode 100644
index 00000000..a53dc0d2
--- /dev/null
+++ b/reference/codegen/UQCISD/index.html
@@ -0,0 +1,1035 @@
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+
+
+
+
+
+Code generated by albert:
+https://github.com/obackhouse/albert
-
+
- date: 2024-08-09T21:54:59.878219 +
- python version: 3.10.14 (main, Jul 16 2024, 19:03:10) [GCC 11.4.0] +
- albert version: 0.0.0 +
- caller: /opt/hostedtoolcache/Python/3.10.14/x64/lib/python3.10/site-packages/albert/codegen/einsum.py +
- node: fv-az1487-369 +
- system: Linux +
- processor: x86_64 +
- release: 6.5.0-1025-azure +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UQCISD.energy(t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:00.400217.
Parameters
+t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+e_cc : float + Coupled cluster energy.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UQCISD.py
+ 19 +20 +21 +22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.codegen.UQCISD.update_amps(f=None, t1=None, t2=None, v=None, **kwargs)
+
+
+
+
+
+
+
+
+Code generated by albert 0.0.0 on 2024-08-09T21:55:18.784008.
Parameters
+f : Namespace of arrays + Fock matrix. +t1 : Namespace of arrays + T1 amplitudes. +t2 : Namespace of arrays + T2 amplitudes. +v : Namespace of arrays + Electron repulsion integrals.
+Returns
+t1new : Namespace of arrays + Updated T1 residuals. +t2new : Namespace of arrays + Updated T2 residuals.
+ +
+ Source code in
+
+
+ Source code in ebcc/codegen/UQCISD.py
+ 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/codegen/index.html b/reference/codegen/index.html
new file mode 100644
index 00000000..51508350
--- /dev/null
+++ b/reference/codegen/index.html
@@ -0,0 +1,222 @@
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/ansatz/index.html b/reference/core/ansatz/index.html
new file mode 100644
index 00000000..b2cfa135
--- /dev/null
+++ b/reference/core/ansatz/index.html
@@ -0,0 +1,1546 @@
+
+
+
+
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+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Ansatz definition.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz(fermion_ansatz='CCSD', boson_ansatz='', fermion_coupling_rank=0, boson_coupling_rank=0, density_fitting=False, module_name=None)
+
+
+
+
+
+
+
+
+
+
+
+Ansatz class.
+ +Initialise the ansatz.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/ansatz.py
+ 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.name: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the name of the ansatz.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.has_perturbative_correction: bool
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get a boolean indicating if the ansatz includes a perturbative correction e.g. CCSD(T).
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.is_one_shot: bool
+
+
+ property
+
+
+
+
+
+
+
+
+
+
+Get a boolean indicating whether the ansatz is a one-shot energy calculation e.g. MP2.
+ + +| Returns: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.from_string(string, density_fitting=False)
+
+
+ classmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Build an Ansatz from a string for the default ansatzes.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.__repr__()
+
+
+
+
+
+
+
+
+Get a string with the name of the method.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.fermionic_cluster_ranks(spin_type='G', which='t')
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a list of cluster operator ranks for the fermionic space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.bosonic_cluster_ranks(spin_type='G', which='t')
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a list of cluster operator ranks for the bosonic space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.Ansatz.coupling_cluster_ranks(spin_type='G', which='t')
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a list of cluster operator ranks for the coupling between fermions and bosons.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.name_to_identifier(name)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert an ansatz name to an identifier.
+The identifier is used as for the filename of the module containing the generated equations, +where the name may contain illegal characters.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> name_to_identifier("CCSD(T)")
+'CCSDxTx'
+>>> name_to_identifier("CCSD-SD-1-2")
+'CCSD_SD_1_2'
+>>> name_to_identifier("CCSDt'")
+'CCSDwtwp'
+
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.ansatz.identifity_to_name(iden)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert an ansatz identifier to a name.
+Inverse operation of name_to_identifier.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> identifier_to_name("CCSDxTx")
+'CCSD(T)'
+>>> identifier_to_name("CCSD_SD_1_2")
+'CCSD-SD-1-2'
+>>> identifier_to_name("CCSDwtwp")
+"CCSDt'"
+
+ Source code in
+
+
+ Source code in ebcc/core/ansatz.py
+ 62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/damping/index.html b/reference/core/damping/index.html
new file mode 100644
index 00000000..0650a5f5
--- /dev/null
+++ b/reference/core/damping/index.html
@@ -0,0 +1,1631 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Damping and DIIS control.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping(*args, options=None, **kwargs)
+
+
+
+
+
+
+
+
+ Bases: ABC
Base class for damping.
+ +Initialise the damping object.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/damping.py
+ 30 +31 +32 +33 +34 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping.__call__(array, error=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply damping to the array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping.push(array, error=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+Push the array and error into the damping object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 49 +50 +51 +52 +53 +54 +55 +56 +57 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping.extrapolate()
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+Extrapolate the next array.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 59 +60 +61 +62 +63 +64 +65 +66 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping.reset()
+
+
+
+
+
+
+
+
+Reset the damping object.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 68 +69 +70 +71 +72 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.BaseDamping.__len__()
+
+
+
+
+
+
+
+
+Get the number of arrays stored in the damping object.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 74 +75 +76 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.NoDamping(*args, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseDamping
No damping.
+ +Apply damping to the array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/damping.py
+ 82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.NoDamping.__call__(array, error=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply damping to the array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.NoDamping.push(array, error=None)
+
+
+
+
+
+
+
+
+
+
+Push the array and error into the damping object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 106 +107 +108 +109 +110 +111 +112 +113 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.NoDamping.extrapolate()
+
+
+
+
+
+
+
+
+
+
+Extrapolate the next array.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 115 +116 +117 +118 +119 +120 +121 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.LinearDamping(*args, factor=None, options=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseDamping
Linear damping.
+ +Initialise the damping object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/damping.py
+ 127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.LinearDamping.push(array, error=None)
+
+
+
+
+
+
+
+
+
+
+Push the array and error into the damping object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.LinearDamping.extrapolate()
+
+
+
+
+
+
+
+
+
+
+Extrapolate the next array.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 154 +155 +156 +157 +158 +159 +160 +161 +162 +163 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.DIIS(space=None, min_space=None, factor=None, options=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseDamping
Direct inversion in the iterative subspace.
+ +Initialize the DIIS object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/damping.py
+ 169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.DIIS.push(array, error=None)
+
+
+
+
+
+
+
+
+
+
+Push the array and error into the damping object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.DIIS.extrapolate()
+
+
+
+
+
+
+
+
+
+
+Extrapolate the next array.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.damping.DIIS.reset()
+
+
+
+
+
+
+
+
+Reset the damping object.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/damping.py
+ 303 +304 +305 +306 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/dump/index.html b/reference/core/dump/index.html
new file mode 100644
index 00000000..c3001ce2
--- /dev/null
+++ b/reference/core/dump/index.html
@@ -0,0 +1,908 @@
+
+
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+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+File dumping and reading functionality.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.dump.Dump(name)
+
+
+
+
+
+
+
+
+
+
+
+
+
+File handler for reading and writing EBCC calculations.
+ + +| Parameters: | +
+
|
+
|---|
Initialise the file handler.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/dump.py
+ 28 +29 +30 +31 +32 +33 +34 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.dump.Dump.write(ebcc)
+
+
+
+
+
+
+
+
+
+
+Write the EBCC object to the file.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/dump.py
+ 36 + 37 + 38 + 39 + 40 + 41 + 42 + 43 + 44 + 45 + 46 + 47 + 48 + 49 + 50 + 51 + 52 + 53 + 54 + 55 + 56 + 57 + 58 + 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.dump.Dump.read(cls, log=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Load the file to an EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/dump.py
+ 143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/index.html b/reference/core/index.html
new file mode 100644
index 00000000..c4941839
--- /dev/null
+++ b/reference/core/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/logging/index.html b/reference/core/logging/index.html
new file mode 100644
index 00000000..6d27bbca
--- /dev/null
+++ b/reference/core/logging/index.html
@@ -0,0 +1,468 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Logging.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.logging.Logger(name, level=logging.INFO)
+
+
+
+
+
+
+
+
+ Bases: Logger
Logger with a custom output level.
+ +Initialise the logger.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/logging.py
+ 29 +30 +31 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.logging.Logger.output(msg, *args, **kwargs)
+
+
+
+
+
+
+
+
+Output a message at the "OUTPUT" level.
+ Source code in
+
+
+ Source code in ebcc/core/logging.py
+ 33 +34 +35 +36 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.logging.NullLogger(*args, **kwargs)
+
+
+
+
+
+
+
+
+ Bases: Logger
A logger that does nothing.
+ +Initialise the logger.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/core/logging.py
+ 51 +52 +53 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.logging.init_logging(log)
+
+
+
+
+
+
+
+
+Initialise the logging with a header.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/logging.py
+ 59 + 60 + 61 + 62 + 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/core/precision/index.html b/reference/core/precision/index.html
new file mode 100644
index 00000000..c94ef7e2
--- /dev/null
+++ b/reference/core/precision/index.html
@@ -0,0 +1,513 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Floating point precision control.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.precision.astype(value, dtype)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Cast a value to the current floating point type.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/precision.py
+ 30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.precision.set_precision(**kwargs)
+
+
+
+
+
+
+
+
+
+
+Set the floating point type.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/precision.py
+ 44 +45 +46 +47 +48 +49 +50 +51 +52 | |
+
+
+
+
+
+
+
+
+
+ ebcc.core.precision.precision(**kwargs)
+
+
+
+
+
+
+
+
+
+
+Context manager for setting the floating point precision.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/core/precision.py
+ 55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.core.precision.single_precision()
+
+
+
+
+
+
+
+
+Context manager for setting the floating point precision to single precision.
+ +
+ Source code in
+
+
+ Source code in ebcc/core/precision.py
+ 72 +73 +74 +75 +76 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/eom/base/index.html b/reference/eom/base/index.html
new file mode 100644
index 00000000..949380b2
--- /dev/null
+++ b/reference/eom/base/index.html
@@ -0,0 +1,3136 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Base classes for ebcc.eom.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseOptions(nroots=5, e_tol=1e-06, max_iter=100, max_space=12, koopmans=False, left=False)
+
+
+ dataclass
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Options for EOM calculations.
+ + +| Parameters: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: ABC
Base class for equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.excitation_type: str
+
+
+ abstractmethod
+ property
+
+
+
+
+
+
+
+
+
+Get the type of excitation.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.spin_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the spin type.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.name: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the name of the method.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.nmo: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the number of MOs.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.nocc: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied MOs.
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.nvir: Any
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual MOs.
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.amplitudes_to_vector(amplitudes)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the amplitudes used in the given ansatz.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.vector_to_amplitudes(vector)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.matvec(vector, eris=None, ints=None, left=False)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.matvec_intermediates(eris=None, left=False)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the intermediates for application of the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.diag(eris=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.get_pick(guesses=None, real_system=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the function to pick the eigenvalues matching the criteria.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.get_guesses(diag=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the initial guesses vectors.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.callback(envs)
+
+
+
+
+
+
+
+
+Callback function for the eigensolver.
+ +
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 279 +280 +281 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEOM.davidson(eris=None, guesses=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Solve the EOM Hamiltonian using the Davidson solver.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseIP_EOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Base class for ionisation-potential EOM-CC.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseIP_EOM.excitation_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the type of excitation.
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseIP_EOM.matvec(vector, eris=None, ints=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseIP_EOM.matvec_intermediates(eris=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the intermediates for application of the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEA_EOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Base class for electron-affinity EOM-CC.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEA_EOM.excitation_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the type of excitation.
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEA_EOM.matvec(vector, eris=None, ints=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEA_EOM.matvec_intermediates(eris=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the intermediates for application of the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEE_EOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Base class for electron-electron EOM-CC.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEE_EOM.excitation_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the type of excitation.
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEE_EOM.matvec(vector, eris=None, ints=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Apply the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.base.BaseEE_EOM.matvec_intermediates(eris=None, left=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the intermediates for application of the Hamiltonian to a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/base.py
+ 549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 +563 +564 +565 +566 +567 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/eom/geom/index.html b/reference/eom/geom/index.html
new file mode 100644
index 00000000..34c160a0
--- /dev/null
+++ b/reference/eom/geom/index.html
@@ -0,0 +1,1977 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Generalised equation-of-motion coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.GEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Generalised equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.IP_GEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: GEOM, BaseIP_EOM
Generalised ionisation potential equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.IP_GEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.IP_GEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the IP-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 +93 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.IP_GEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of IP-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EA_GEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: GEOM, BaseEA_EOM
Generalised electron affinity equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EA_GEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EA_GEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EA-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EA_GEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EA-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EE_GEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: GEOM, BaseEE_EOM
Generalised electron-electron equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EE_GEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EE_GEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EE-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 +282 +283 +284 +285 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.geom.EE_GEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EE-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/geom.py
+ 287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/eom/index.html b/reference/eom/index.html
new file mode 100644
index 00000000..1cfefab3
--- /dev/null
+++ b/reference/eom/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/eom/reom/index.html b/reference/eom/reom/index.html
new file mode 100644
index 00000000..972d8d53
--- /dev/null
+++ b/reference/eom/reom/index.html
@@ -0,0 +1,1965 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Restricted equation-of-motion coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.REOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Restricted equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.IP_REOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: REOM, BaseIP_EOM
Restricted ionisation potential equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.IP_REOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.IP_REOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the IP-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 +93 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.IP_REOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of IP-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EA_REOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: REOM, BaseEA_EOM
Restricted electron affinity equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EA_REOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EA_REOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EA-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EA_REOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EA-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EE_REOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: REOM, BaseEE_EOM
Restricted electron-electron equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EE_REOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EE_REOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EE-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.reom.EE_REOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EE-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/reom.py
+ 283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/eom/ueom/index.html b/reference/eom/ueom/index.html
new file mode 100644
index 00000000..ec5c11ce
--- /dev/null
+++ b/reference/eom/ueom/index.html
@@ -0,0 +1,2091 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Unrestricted equation-of-motion coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.UEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseEOM
Unrestricted equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.IP_UEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: UEOM, BaseIP_EOM
Unrestricted ionisation potential equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.IP_UEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.IP_UEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the IP-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 +93 +94 +95 +96 +97 +98 +99 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.IP_UEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of IP-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EA_UEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: UEOM, BaseEA_EOM
Unrestricted electron affinity equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EA_UEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EA_UEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EA-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EA_UEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EA-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 +230 +231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EE_UEOM(ebcc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: UEOM, BaseEE_EOM
Unrestricted electron-electron equation-of-motion coupled cluster.
+ +Initialise the EOM object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/eom/base.py
+ 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EE_UEOM.diag(eris=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the diagonal of the Hamiltonian.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 278 +279 +280 +281 +282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 | |
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EE_UEOM.amplitudes_to_vector(amplitudes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a vector containing all of the EE-EOM amplitudes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.eom.ueom.EE_UEOM.vector_to_amplitudes(vector)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a namespace of EE-EOM amplitudes from a vector.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/eom/ueom.py
+ 331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 +349 +350 +351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/base/index.html b/reference/ham/base/index.html
new file mode 100644
index 00000000..237872eb
--- /dev/null
+++ b/reference/ham/base/index.html
@@ -0,0 +1,972 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Base classes for ebcc.ham.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseHamiltonian(**kwargs)
+
+
+
+
+
+
+
+
+ Bases: Namespace[Any], ABC
Base class for Hamiltonians.
+ +Initialise the namespace.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseHamiltonian.__getitem__(key)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/base.py
+ 24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseRHamiltonian(**kwargs)
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for restricted Hamiltonians.
+ +Initialise the namespace.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseUHamiltonian(**kwargs)
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for unrestricted Hamiltonians.
+ +Initialise the namespace.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseGHamiltonian(**kwargs)
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for general Hamiltonians.
+ +Initialise the namespace.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseFock(cc, array=None, space=None, mo_coeff=None, g=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for Fock matrices.
+ +Initialise the Fock matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseERIs(cc, array=None, space=None, mo_coeff=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for electronic repulsion integrals.
+ +Initialise the ERIs.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.base.BaseElectronBoson(cc, array=None, space=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseHamiltonian
Base class for electron-boson coupling matrices.
+ +Initialise the electron-boson coupling matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/cderis/index.html b/reference/ham/cderis/index.html
new file mode 100644
index 00000000..a4bfe7c4
--- /dev/null
+++ b/reference/ham/cderis/index.html
@@ -0,0 +1,820 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Cholesky-decomposed electron repulsion integral containers.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.cderis.RCDERIs(cc, array=None, space=None, mo_coeff=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseERIs, BaseRHamiltonian
Restricted Cholesky-decomposed ERIs container class.
+ +Initialise the ERIs.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.cderis.RCDERIs.__getitem__(key, e2=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/cderis.py
+ 30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.cderis.UCDERIs(cc, array=None, space=None, mo_coeff=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseERIs, BaseUHamiltonian
Unrestricted Cholesky-decomposed ERIs container class.
+ +Initialise the ERIs.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.cderis.UCDERIs.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/cderis.py
+ 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/elbos/index.html b/reference/ham/elbos/index.html
new file mode 100644
index 00000000..ec2f2465
--- /dev/null
+++ b/reference/ham/elbos/index.html
@@ -0,0 +1,910 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Electron-boson coupling matrix containers.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.RElectronBoson(cc, array=None, space=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseElectronBoson, BaseRHamiltonian
Restricted electron-boson coupling matrices.
+ +Initialise the electron-boson coupling matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.RElectronBoson.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/elbos.py
+ 22 +23 +24 +25 +26 +27 +28 +29 +30 +31 +32 +33 +34 +35 +36 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.UElectronBoson(cc, array=None, space=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseElectronBoson, BaseUHamiltonian
Unrestricted electron-boson coupling matrices.
+ +Initialise the electron-boson coupling matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.UElectronBoson.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/elbos.py
+ 49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.GElectronBoson(cc, array=None, space=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseElectronBoson, BaseGHamiltonian
Generalised electron-boson coupling matrices.
+ +Initialise the electron-boson coupling matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.elbos.GElectronBoson.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/elbos.py
+ 80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 +93 +94 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/eris/index.html b/reference/ham/eris/index.html
new file mode 100644
index 00000000..a24bf437
--- /dev/null
+++ b/reference/ham/eris/index.html
@@ -0,0 +1,970 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Electronic repulsion integral containers.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.RERIs(cc, array=None, space=None, mo_coeff=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseERIs, BaseRHamiltonian
Restricted ERIs container class.
+ +Initialise the ERIs.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.RERIs.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/eris.py
+ 30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.UERIs(cc, array=None, space=None, mo_coeff=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseERIs, BaseUHamiltonian
Unrestricted ERIs container class.
+ +Initialise the ERIs.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.UERIs.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/eris.py
+ 63 + 64 + 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.GERIs(*args, **kwargs)
+
+
+
+
+
+
+
+
+ Bases: BaseERIs, BaseGHamiltonian
Generalised ERIs container class.
+ +Initialise the class.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/eris.py
+ 119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.eris.GERIs.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/eris.py
+ 140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/fock/index.html b/reference/ham/fock/index.html
new file mode 100644
index 00000000..3c3ea3ad
--- /dev/null
+++ b/reference/ham/fock/index.html
@@ -0,0 +1,1058 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Fock matrix containers.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.RFock(cc, array=None, space=None, mo_coeff=None, g=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseFock, BaseRHamiltonian
Restricted Fock matrix container class.
+ +Initialise the Fock matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.RFock.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/fock.py
+ 28 +29 +30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.UFock(cc, array=None, space=None, mo_coeff=None, g=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseFock, BaseUHamiltonian
Unrestricted Fock matrix container class.
+ +Initialise the Fock matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.UFock.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/fock.py
+ 63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.GFock(cc, array=None, space=None, mo_coeff=None, g=None)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseFock, BaseGHamiltonian
Generalised Fock matrix container class.
+ +Initialise the Fock matrix.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/base.py
+ 58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.fock.GFock.__getitem__(key)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Just-in-time getter.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/fock.py
+ 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/index.html b/reference/ham/index.html
new file mode 100644
index 00000000..09da8be6
--- /dev/null
+++ b/reference/ham/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/ham/space/index.html b/reference/ham/space/index.html
new file mode 100644
index 00000000..181bbd8a
--- /dev/null
+++ b/reference/ham/space/index.html
@@ -0,0 +1,2180 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Space definition.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space(occupied, frozen, active)
+
+
+
+
+
+
+
+
+
+
+
+Space class.
+.. code-block:: none
+ ─┬─ ┌──────────┐
+ │ │ frozen │
+ │ ├──────────┤ ─┬─
+ virtual │ │ active │ │
+ │ ├──────────┤ │ correlated
+ │ │ inactive │ │
+ ─┼─ ├══════════┤ ─┼─
+ │ │ inactive │ │
+ │ ├──────────┤ │ correlated
+occupied │ │ active │ │
+ │ ├──────────┤ ─┴─
+ │ │ frozen │
+ ─┴─ └──────────┘
+Initialise the space.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/ham/space.py
+ 54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.occupied: NDArray[B]
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of occupied orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.virtual: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of virtual orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nmo: int
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the number of orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nocc: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nvir: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.correlated: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.correlated_occupied: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of occupied correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.correlated_virtual: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of virtual correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.ncorr: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.ncocc: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.ncvir: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual correlated orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.inactive: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.inactive_occupied: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of occupied inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.inactive_virtual: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of virtual inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.ninact: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.niocc: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nivir: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual inactive orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.frozen: NDArray[B]
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.frozen_occupied: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of occupied frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.frozen_virtual: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of virtual frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nfroz: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nfocc: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nfvir: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual frozen orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.active: NDArray[B]
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of active orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.active_occupied: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of occupied active orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.active_virtual: NDArray[B]
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get a boolean mask of virtual active orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.nact: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of active orbitals.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.naocc: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of occupied active orbitals.
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.navir: int
+
+
+ cached
+ property
+
+
+
+
+
+
+
+
+
+Get the number of virtual active orbitals.
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.__repr__()
+
+
+
+
+
+
+
+
+Get a string representation of the space.
+ +
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.size(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert a character corresponding to a space to the size of that space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.mask(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert a character corresponding to a space to a mask of that space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.slice(char)
+
+
+ cached
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Convert a character corresponding to a space to a slice of that space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.omask(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Like mask, but returns only a mask into only the occupied sector.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 151 +152 +153 +154 +155 +156 +157 +158 +159 +160 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.vmask(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Like mask, but returns only a mask into only the virtual sector.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 162 +163 +164 +165 +166 +167 +168 +169 +170 +171 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.oslice(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Like slice, but returns only a slice into only the occupied sector.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.Space.vslice(char)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Like slice, but returns only a slice into only the virtual sector.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 | |
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.construct_default_space(mf)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a default space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.ham.space.construct_fno_space(mf, occ_tol=1e-05, occ_frac=None, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Construct a frozen natural orbital space.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/ham/space.py
+ 396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/index.html b/reference/index.html
new file mode 100644
index 00000000..9287d225
--- /dev/null
+++ b/reference/index.html
@@ -0,0 +1,400 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
++
ebcc: Coupled cluster calculations on electron-boson systems
++
The ebcc package implements various coupled cluster (CC) models
+for application to electron-boson systems, with a focus on
+generality and model extensibility.
Installation
+From the python package index:
+pip install ebcc
+From source:
+git clone https://github.com/BoothGroup/ebcc
+pip install .
+Usage
+The implemented models are built upon the mean-field objects of
+PySCF <https://github.com/pyscf/pyscf>_:
++ + + +++++from pyscf import gto, scf +from ebcc import EBCC +mol = gto.M(atom="H 0 0 0; H 0 0 1", basis="cc-pvdz") +mf = scf.RHF(mol) +mf.kernel() +ccsd = EBCC(mf) +ccsd.kernel()
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.__version__ = '1.5.0'
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+List of supported ansatz types.
+
+
+
+
+
+
+
+
+
+
+ ebcc.EBCC(mf, *args, **kwargs)
+
+
+
+
+
+
+
+
+Construct an EBCC object for the given mean-field object.
+ +
+ Source code in
+
+
+ Source code in ebcc/__init__.py
+ 77 +78 +79 +80 +81 +82 +83 +84 +85 +86 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.available_models(verbose=True)
+
+
+
+
+
+
+
+
+List available coupled-cluster models for each spin type.
+ +
+ Source code in
+
+
+ Source code in ebcc/__init__.py
+ 118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/opt/base/index.html b/reference/opt/base/index.html
new file mode 100644
index 00000000..0e5119e6
--- /dev/null
+++ b/reference/opt/base/index.html
@@ -0,0 +1,1443 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Base classes for ebcc.opt.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseOptions(e_tol=1e-08, t_tol=1e-08, max_iter=20, diis_space=9, diis_min_space=1, damping=0.0)
+
+
+ dataclass
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ Bases: _BaseOptions
Options for Brueckner-orbital calculations.
+ + +| Parameters: | +
+
|
+
|---|
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC(cc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: ABC
Base class for Brueckner-orbital coupled cluster.
+ +Initialise the Brueckner EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/opt/base.py
+ 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.spin_type: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the spin type.
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.name: str
+
+
+ property
+
+
+
+
+
+
+
+
+
+Get the name of the method.
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.kernel()
+
+
+
+
+
+
+
+
+
+
+Run the Bruckner-orbital coupled cluster calculation.
+ + +| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.get_rotation_matrix(u_tot=None, damping=None, t1=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the rotation matrix.
+Also returns the total rotation matrix.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 +227 +228 +229 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.transform_amplitudes(u, amplitudes=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the amplitudes into the Brueckner orbital basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 231 +232 +233 +234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.get_t1_norm(amplitudes=None)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the norm of the T1 amplitude.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.mo_to_correlated(mo_coeff)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the MO coefficients into the correlated basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.mo_update_correlated(mo_coeff, mo_coeff_corr)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the correlated slice of a set of MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 270 +271 +272 +273 +274 +275 +276 +277 +278 +279 +280 +281 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.base.BaseBruecknerEBCC.update_coefficients(u_tot, mo_coeff_new, mo_coeff_ref)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/base.py
+ 283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/opt/gbrueckner/index.html b/reference/opt/gbrueckner/index.html
new file mode 100644
index 00000000..545939d3
--- /dev/null
+++ b/reference/opt/gbrueckner/index.html
@@ -0,0 +1,1137 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Generalised Brueckner-orbital coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC(cc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseBruecknerEBCC
Generalised Brueckner-orbital coupled cluster.
+ +Initialise the Brueckner EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/opt/base.py
+ 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.get_rotation_matrix(u_tot=None, damping=None, t1=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the rotation matrix.
+Also returns the total rotation matrix.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.transform_amplitudes(u, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the amplitudes into the Brueckner orbital basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.get_t1_norm(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the norm of the T1 amplitude.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.mo_to_correlated(mo_coeff)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the MO coefficients into the correlated basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 131 +132 +133 +134 +135 +136 +137 +138 +139 +140 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.mo_update_correlated(mo_coeff, mo_coeff_corr)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the correlated slice of a set of MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.gbrueckner.BruecknerGEBCC.update_coefficients(u_tot, mo_coeff, mo_coeff_ref)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/gbrueckner.py
+ 159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/opt/index.html b/reference/opt/index.html
new file mode 100644
index 00000000..6c57273d
--- /dev/null
+++ b/reference/opt/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/opt/rbrueckner/index.html b/reference/opt/rbrueckner/index.html
new file mode 100644
index 00000000..507cc7f9
--- /dev/null
+++ b/reference/opt/rbrueckner/index.html
@@ -0,0 +1,1137 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Restricted Brueckner-orbital coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC(cc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseBruecknerEBCC
Restricted Brueckner-orbital coupled cluster.
+ +Initialise the Brueckner EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/opt/base.py
+ 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.get_rotation_matrix(u_tot=None, damping=None, t1=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the rotation matrix.
+Also returns the total rotation matrix.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.transform_amplitudes(u, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the amplitudes into the Brueckner orbital basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.get_t1_norm(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the norm of the T1 amplitude.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.mo_to_correlated(mo_coeff)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the MO coefficients into the correlated basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 131 +132 +133 +134 +135 +136 +137 +138 +139 +140 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.mo_update_correlated(mo_coeff, mo_coeff_corr)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the correlated slice of a set of MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 142 +143 +144 +145 +146 +147 +148 +149 +150 +151 +152 +153 +154 +155 +156 +157 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.rbrueckner.BruecknerREBCC.update_coefficients(u_tot, mo_coeff, mo_coeff_ref)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/rbrueckner.py
+ 159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/opt/ubrueckner/index.html b/reference/opt/ubrueckner/index.html
new file mode 100644
index 00000000..c940c781
--- /dev/null
+++ b/reference/opt/ubrueckner/index.html
@@ -0,0 +1,1221 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Unrestricted Brueckner-orbital coupled cluster.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC(cc, options=None, **kwargs)
+
+
+
+
+
+
+
+
+
+
+ Bases: BaseBruecknerEBCC
Unrestricted Brueckner-orbital coupled cluster.
+ +Initialise the Brueckner EBCC object.
+ + +| Parameters: | +
+
|
+
|---|
+ Source code in
+
+
+
+
+
+ Source code in ebcc/opt/base.py
+ 65 + 66 + 67 + 68 + 69 + 70 + 71 + 72 + 73 + 74 + 75 + 76 + 77 + 78 + 79 + 80 + 81 + 82 + 83 + 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.get_rotation_matrix(u_tot=None, damping=None, t1=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the rotation matrix.
+Also returns the total rotation matrix.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 +45 +46 +47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 +82 +83 +84 +85 +86 +87 +88 +89 +90 +91 +92 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.transform_amplitudes(u, amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the amplitudes into the Brueckner orbital basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 +103 +104 +105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.get_t1_norm(amplitudes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the norm of the T1 amplitude.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.mo_to_correlated(mo_coeff)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Transform the MO coefficients into the correlated basis.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 150 +151 +152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 | |
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.mo_update_correlated(mo_coeff, mo_coeff_corr)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the correlated slice of a set of MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 +180 +181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.opt.ubrueckner.BruecknerUEBCC.update_coefficients(u_tot, mo_coeff, mo_coeff_ref)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Update the MO coefficients.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/opt/ubrueckner.py
+ 195 +196 +197 +198 +199 +200 +201 +202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/util/einsumfunc/index.html b/reference/util/einsumfunc/index.html
new file mode 100644
index 00000000..b0f56dba
--- /dev/null
+++ b/reference/util/einsumfunc/index.html
@@ -0,0 +1,738 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Einstein summation convention.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.CONTRACTION_METHOD = 'backend'
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+The size of the contraction to fall back on the backend.
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.BACKEND_EINSUM_SIZE = 1000
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+The size of the contraction to let the backend optimize.
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.BACKEND_OPTIMIZE_SIZE = 100
+
+
+ module-attribute
+
+
+
+
+
+
+
+
+
+Symbols used in einsum-like functions.
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.EinsumOperandError
+
+
+
+
+
+
+
+
+
+ Bases: ValueError
Exception for invalid inputs to einsum.
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.einsum(*operands, alpha=1.0, beta=0.0, out=None, contract=None, optimize=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Evaluate an Einstein summation convention on the operands.
+Using the Einstein summation convention, many common
+multi-dimensional, linear algebraic array operations can be
+represented in a simple fashion. In implicit mode einsum
+computes these values.
In explicit mode, einsum provides further flexibility to compute
+other array operations that might not be considered classical
+Einstein summation operations, by disabling, or forcing summation
+over specified subscript labels.
See the numpy.einsum documentation for clarification.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/einsumfunc.py
+ 452 +453 +454 +455 +456 +457 +458 +459 +460 +461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 +480 +481 +482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.einsumfunc.dirsum(*operands)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Direct sum of arrays.
+Follows the numpy.einsum input conventions.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/einsumfunc.py
+ 531 +532 +533 +534 +535 +536 +537 +538 +539 +540 +541 +542 +543 +544 +545 +546 +547 +548 +549 +550 +551 +552 +553 +554 +555 +556 +557 +558 +559 +560 +561 +562 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/util/index.html b/reference/util/index.html
new file mode 100644
index 00000000..5ab04291
--- /dev/null
+++ b/reference/util/index.html
@@ -0,0 +1,224 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/util/misc/index.html b/reference/util/misc/index.html
new file mode 100644
index 00000000..2185b680
--- /dev/null
+++ b/reference/util/misc/index.html
@@ -0,0 +1,1217 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Miscellaneous utilities.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Comparable
+
+
+
+
+
+
+
+
+
+ Bases: Protocol
Protocol for comparable objects.
+ + + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Comparable.__lt__(other)
+
+
+ abstractmethod
+
+
+
+
+
+
+
+
+
+Check if the object is less than another.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 20 +21 +22 +23 | |
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.InheritedType
+
+
+
+
+
+
+
+
+
+
+Type for an inherited variable.
+ + +
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.ModelNotImplemented
+
+
+
+
+
+
+
+
+
+ Bases: NotImplementedError
Error for unsupported models.
+ + +
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace(**kwargs)
+
+
+
+
+
+
+
+
+ Bases: MutableMapping[str, T], Generic[T]
Namespace class.
+Replacement for SimpleNamespace, which does not trivially allow +conversion to a dict for heterogenously nested objects.
+Attributes can be added and removed, using either string indexing or +accessing the attribute directly.
+ +Initialise the namespace.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 65 +66 +67 +68 +69 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__setitem__(key, val)
+
+
+
+
+
+
+
+
+Set an item.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 71 +72 +73 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__setattr__(key, val)
+
+
+
+
+
+
+
+
+Set an attribute.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 75 +76 +77 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__getitem__(key)
+
+
+
+
+
+
+
+
+Get an item.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 79 +80 +81 +82 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__getattr__(key)
+
+
+
+
+
+
+
+
+Get an attribute.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 84 +85 +86 +87 +88 +89 +90 +91 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__delitem__(key)
+
+
+
+
+
+
+
+
+Delete an item.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 93 +94 +95 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__delattr__(key)
+
+
+
+
+
+
+
+
+Delete an attribute.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 97 +98 +99 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__iter__()
+
+
+
+
+
+
+
+
+Iterate over the namespace as a dictionary.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 101 +102 +103 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__eq__(other)
+
+
+
+
+
+
+
+
+Check equality.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 105 +106 +107 +108 +109 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__ne__(other)
+
+
+
+
+
+
+
+
+Check inequality.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 111 +112 +113 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__contains__(key)
+
+
+
+
+
+
+
+
+Check if an attribute exists.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 115 +116 +117 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__len__()
+
+
+
+
+
+
+
+
+Get the number of attributes.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 119 +120 +121 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.keys()
+
+
+
+
+
+
+
+
+Get keys of the namespace as a dictionary.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 123 +124 +125 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.values()
+
+
+
+
+
+
+
+
+Get values of the namespace as a dictionary.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 127 +128 +129 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.items()
+
+
+
+
+
+
+
+
+Get items of the namespace as a dictionary.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 131 +132 +133 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Namespace.__repr__()
+
+
+
+
+
+
+
+
+Return a string representation.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 135 +136 +137 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Timer()
+
+
+
+
+
+
+
+
+
+Timer class.
+ +Initialise the timer.
+ +
+ Source code in
+
+
+
+
+
+ Source code in ebcc/util/misc.py
+ 143 +144 +145 +146 +147 | |
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Timer.lap()
+
+
+
+
+
+
+
+
+Return the time since the last call to lap.
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 149 +150 +151 +152 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Timer.total()
+
+
+
+
+
+
+
+
+Return the total time since initialization.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 156 +157 +158 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.Timer.format_time(seconds, precision=2)
+
+
+ staticmethod
+
+
+
+
+
+
+
+
+
+Return a formatted time.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 +179 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.prod(values)
+
+
+
+
+
+
+
+
+Return the product of values.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 182 +183 +184 +185 +186 +187 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.argsort(values)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Return the indices that would sort the values.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 190 +191 +192 +193 +194 +195 +196 +197 +198 +199 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.misc.regularise_tuple(*_items)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Regularise the input tuples.
+Allows input of the forms
+- func((a, b, c))
+- func([a, b, c])
+- func(a, b, c)
+- func(a)
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/misc.py
+ 202 +203 +204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 | |
+
+
+
+ « Previous
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/reference/util/permutations/index.html b/reference/util/permutations/index.html
new file mode 100644
index 00000000..e10ef353
--- /dev/null
+++ b/reference/util/permutations/index.html
@@ -0,0 +1,2281 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Symmetry and permutational utilities.
+ + + +
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.factorial(n)
+
+
+
+
+
+
+
+
+Return the factorial of n.
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 22 +23 +24 +25 +26 +27 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.permute_string(string, permutation)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Permute a string.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> permute_string("abcd", (2, 0, 3, 1))
+"cbda"
+
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 30 +31 +32 +33 +34 +35 +36 +37 +38 +39 +40 +41 +42 +43 +44 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.tril_indices_ndim(n, dims, include_diagonal=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Return lower triangular indices for a multidimensional array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 47 +48 +49 +50 +51 +52 +53 +54 +55 +56 +57 +58 +59 +60 +61 +62 +63 +64 +65 +66 +67 +68 +69 +70 +71 +72 +73 +74 +75 +76 +77 +78 +79 +80 +81 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.ntril_ndim(n, dims, include_diagonal=False)
+
+
+
+
+
+
+
+
+Return len(tril_indices_ndim(n, dims, include_diagonal)).
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 84 + 85 + 86 + 87 + 88 + 89 + 90 + 91 + 92 + 93 + 94 + 95 + 96 + 97 + 98 + 99 +100 +101 +102 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.generate_spin_combinations(n, excited=False, unique=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Generate combinations of spin components for a given number of occupied and virtual axes.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> generate_spin_combinations(1)
+['aa', 'bb']
+>>> generate_spin_combinations(2)
+['aaaa', 'abab', 'baba', 'bbbb']
+>>> generate_spin_combinations(2, excited=True)
+['aaa', 'aba', 'bab', 'bbb']
+>>> generate_spin_combinations(2, unique=True)
+['aaaa', 'abab', 'bbbb']
+
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 105 +106 +107 +108 +109 +110 +111 +112 +113 +114 +115 +116 +117 +118 +119 +120 +121 +122 +123 +124 +125 +126 +127 +128 +129 +130 +131 +132 +133 +134 +135 +136 +137 +138 +139 +140 +141 +142 +143 +144 +145 +146 +147 +148 +149 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.permutations_with_signs(seq)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Return permutations of a sequence with a sign indicating the number of swaps.
+The sign is equal to +1 for an even number of swaps, and -1 for an odd number of swaps.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 152 +153 +154 +155 +156 +157 +158 +159 +160 +161 +162 +163 +164 +165 +166 +167 +168 +169 +170 +171 +172 +173 +174 +175 +176 +177 +178 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.get_symmetry_factor(*numbers)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get a value corresponding to the factor from the neglection of symmetry in repeated indices.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> get_symmetry_factor(1, 1)
+1.0
+>>> get_symmetry_factor(2, 2)
+0.25
+>>> get_symmetry_factor(3, 2, 1)
+0.125
+
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 181 +182 +183 +184 +185 +186 +187 +188 +189 +190 +191 +192 +193 +194 +195 +196 +197 +198 +199 +200 +201 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.antisymmetrise_array(v, axes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Antisymmetrise an array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 204 +205 +206 +207 +208 +209 +210 +211 +212 +213 +214 +215 +216 +217 +218 +219 +220 +221 +222 +223 +224 +225 +226 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.is_mixed_spin(spin)
+
+
+
+
+
+
+
+
+Return a boolean indicating if a list of spins is mixed.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 229 +230 +231 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.combine_subscripts(*subscripts, sizes=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Combine subscripts into new unique subscripts for functions such as compress_axes.
For example, one may wish to compress an amplitude according to both +occupancy and spin signatures.
+The output string of this function has the same length as the input
+subscripts, where the ith character is an arbitrary character chosen
+such that it is unique for a unique value of
+tuple(s[i] for s in subscripts) among other values of i.
This function also returns a dictionary indicating the size of each new character in the
+subscript according to the size of the corresponding original character in the dictionary
+sizes.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 234 +235 +236 +237 +238 +239 +240 +241 +242 +243 +244 +245 +246 +247 +248 +249 +250 +251 +252 +253 +254 +255 +256 +257 +258 +259 +260 +261 +262 +263 +264 +265 +266 +267 +268 +269 +270 +271 +272 +273 +274 +275 +276 +277 +278 +279 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.compress_axes(subscript, array, include_diagonal=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Compress an array into lower-triangular representations using an einsum-like input.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> t2 = np.zeros((4, 4, 10, 10))
+>>> compress_axes("iiaa", t2).shape
+(6, 45)
+
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 282 +283 +284 +285 +286 +287 +288 +289 +290 +291 +292 +293 +294 +295 +296 +297 +298 +299 +300 +301 +302 +303 +304 +305 +306 +307 +308 +309 +310 +311 +312 +313 +314 +315 +316 +317 +318 +319 +320 +321 +322 +323 +324 +325 +326 +327 +328 +329 +330 +331 +332 +333 +334 +335 +336 +337 +338 +339 +340 +341 +342 +343 +344 +345 +346 +347 +348 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.decompress_axes(subscript, array_flat, shape=None, include_diagonal=False, symmetry=None, out=None)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Reverse operation of compress_axes, subscript input is the same.
One of shape or out must be passed.
| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 351 +352 +353 +354 +355 +356 +357 +358 +359 +360 +361 +362 +363 +364 +365 +366 +367 +368 +369 +370 +371 +372 +373 +374 +375 +376 +377 +378 +379 +380 +381 +382 +383 +384 +385 +386 +387 +388 +389 +390 +391 +392 +393 +394 +395 +396 +397 +398 +399 +400 +401 +402 +403 +404 +405 +406 +407 +408 +409 +410 +411 +412 +413 +414 +415 +416 +417 +418 +419 +420 +421 +422 +423 +424 +425 +426 +427 +428 +429 +430 +431 +432 +433 +434 +435 +436 +437 +438 +439 +440 +441 +442 +443 +444 +445 +446 +447 +448 +449 +450 +451 +452 +453 +454 +455 +456 +457 +458 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.get_compressed_size(subscript, **sizes)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+Get the size of a compressed representation of a matrix based on the subscript input.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
Examples:
+>>> get_compressed_size("iiaa", i=5, a=3)
+30
+
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 461 +462 +463 +464 +465 +466 +467 +468 +469 +470 +471 +472 +473 +474 +475 +476 +477 +478 +479 | |
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.symmetrise(subscript, array, symmetry=None, apply_factor=True)
+
+
+
+
+
+
+
+
+
+
+
+
+
+Enforce a symmetry in an array.
+ + +| Parameters: | +
+
|
+
|---|
| Returns: | +
+
|
+
|---|
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 482 +483 +484 +485 +486 +487 +488 +489 +490 +491 +492 +493 +494 +495 +496 +497 +498 +499 +500 +501 +502 +503 +504 +505 +506 +507 +508 +509 +510 +511 +512 +513 +514 +515 +516 +517 +518 +519 +520 +521 +522 +523 +524 +525 +526 +527 +528 +529 +530 +531 +532 +533 +534 +535 +536 +537 | |
+
+
+
+
+
+
+
+
+
+
+
+ ebcc.util.permutations.unique(lst)
+
+
+
+
+
+
+
+
+Get unique elements of a list.
+ +
+ Source code in
+
+
+ Source code in ebcc/util/permutations.py
+ 573 +574 +575 +576 +577 +578 +579 +580 +581 | |
+
+
+
+ « Previous
+
+
+ Next »
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/search.html b/search.html
new file mode 100644
index 00000000..cb74c498
--- /dev/null
+++ b/search.html
@@ -0,0 +1,200 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ Search Results
+ + + +
+ Searching...
+
+
+
+
+
+
+
+
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+
+
+
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+
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+
+
+
+
diff --git a/search/lunr.js b/search/lunr.js
new file mode 100644
index 00000000..aca0a167
--- /dev/null
+++ b/search/lunr.js
@@ -0,0 +1,3475 @@
+/**
+ * lunr - http://lunrjs.com - A bit like Solr, but much smaller and not as bright - 2.3.9
+ * Copyright (C) 2020 Oliver Nightingale
+ * @license MIT
+ */
+
+;(function(){
+
+/**
+ * A convenience function for configuring and constructing
+ * a new lunr Index.
+ *
+ * A lunr.Builder instance is created and the pipeline setup
+ * with a trimmer, stop word filter and stemmer.
+ *
+ * This builder object is yielded to the configuration function
+ * that is passed as a parameter, allowing the list of fields
+ * and other builder parameters to be customised.
+ *
+ * All documents _must_ be added within the passed config function.
+ *
+ * @example
+ * var idx = lunr(function () {
+ * this.field('title')
+ * this.field('body')
+ * this.ref('id')
+ *
+ * documents.forEach(function (doc) {
+ * this.add(doc)
+ * }, this)
+ * })
+ *
+ * @see {@link lunr.Builder}
+ * @see {@link lunr.Pipeline}
+ * @see {@link lunr.trimmer}
+ * @see {@link lunr.stopWordFilter}
+ * @see {@link lunr.stemmer}
+ * @namespace {function} lunr
+ */
+var lunr = function (config) {
+ var builder = new lunr.Builder
+
+ builder.pipeline.add(
+ lunr.trimmer,
+ lunr.stopWordFilter,
+ lunr.stemmer
+ )
+
+ builder.searchPipeline.add(
+ lunr.stemmer
+ )
+
+ config.call(builder, builder)
+ return builder.build()
+}
+
+lunr.version = "2.3.9"
+/*!
+ * lunr.utils
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * A namespace containing utils for the rest of the lunr library
+ * @namespace lunr.utils
+ */
+lunr.utils = {}
+
+/**
+ * Print a warning message to the console.
+ *
+ * @param {String} message The message to be printed.
+ * @memberOf lunr.utils
+ * @function
+ */
+lunr.utils.warn = (function (global) {
+ /* eslint-disable no-console */
+ return function (message) {
+ if (global.console && console.warn) {
+ console.warn(message)
+ }
+ }
+ /* eslint-enable no-console */
+})(this)
+
+/**
+ * Convert an object to a string.
+ *
+ * In the case of `null` and `undefined` the function returns
+ * the empty string, in all other cases the result of calling
+ * `toString` on the passed object is returned.
+ *
+ * @param {Any} obj The object to convert to a string.
+ * @return {String} string representation of the passed object.
+ * @memberOf lunr.utils
+ */
+lunr.utils.asString = function (obj) {
+ if (obj === void 0 || obj === null) {
+ return ""
+ } else {
+ return obj.toString()
+ }
+}
+
+/**
+ * Clones an object.
+ *
+ * Will create a copy of an existing object such that any mutations
+ * on the copy cannot affect the original.
+ *
+ * Only shallow objects are supported, passing a nested object to this
+ * function will cause a TypeError.
+ *
+ * Objects with primitives, and arrays of primitives are supported.
+ *
+ * @param {Object} obj The object to clone.
+ * @return {Object} a clone of the passed object.
+ * @throws {TypeError} when a nested object is passed.
+ * @memberOf Utils
+ */
+lunr.utils.clone = function (obj) {
+ if (obj === null || obj === undefined) {
+ return obj
+ }
+
+ var clone = Object.create(null),
+ keys = Object.keys(obj)
+
+ for (var i = 0; i < keys.length; i++) {
+ var key = keys[i],
+ val = obj[key]
+
+ if (Array.isArray(val)) {
+ clone[key] = val.slice()
+ continue
+ }
+
+ if (typeof val === 'string' ||
+ typeof val === 'number' ||
+ typeof val === 'boolean') {
+ clone[key] = val
+ continue
+ }
+
+ throw new TypeError("clone is not deep and does not support nested objects")
+ }
+
+ return clone
+}
+lunr.FieldRef = function (docRef, fieldName, stringValue) {
+ this.docRef = docRef
+ this.fieldName = fieldName
+ this._stringValue = stringValue
+}
+
+lunr.FieldRef.joiner = "/"
+
+lunr.FieldRef.fromString = function (s) {
+ var n = s.indexOf(lunr.FieldRef.joiner)
+
+ if (n === -1) {
+ throw "malformed field ref string"
+ }
+
+ var fieldRef = s.slice(0, n),
+ docRef = s.slice(n + 1)
+
+ return new lunr.FieldRef (docRef, fieldRef, s)
+}
+
+lunr.FieldRef.prototype.toString = function () {
+ if (this._stringValue == undefined) {
+ this._stringValue = this.fieldName + lunr.FieldRef.joiner + this.docRef
+ }
+
+ return this._stringValue
+}
+/*!
+ * lunr.Set
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * A lunr set.
+ *
+ * @constructor
+ */
+lunr.Set = function (elements) {
+ this.elements = Object.create(null)
+
+ if (elements) {
+ this.length = elements.length
+
+ for (var i = 0; i < this.length; i++) {
+ this.elements[elements[i]] = true
+ }
+ } else {
+ this.length = 0
+ }
+}
+
+/**
+ * A complete set that contains all elements.
+ *
+ * @static
+ * @readonly
+ * @type {lunr.Set}
+ */
+lunr.Set.complete = {
+ intersect: function (other) {
+ return other
+ },
+
+ union: function () {
+ return this
+ },
+
+ contains: function () {
+ return true
+ }
+}
+
+/**
+ * An empty set that contains no elements.
+ *
+ * @static
+ * @readonly
+ * @type {lunr.Set}
+ */
+lunr.Set.empty = {
+ intersect: function () {
+ return this
+ },
+
+ union: function (other) {
+ return other
+ },
+
+ contains: function () {
+ return false
+ }
+}
+
+/**
+ * Returns true if this set contains the specified object.
+ *
+ * @param {object} object - Object whose presence in this set is to be tested.
+ * @returns {boolean} - True if this set contains the specified object.
+ */
+lunr.Set.prototype.contains = function (object) {
+ return !!this.elements[object]
+}
+
+/**
+ * Returns a new set containing only the elements that are present in both
+ * this set and the specified set.
+ *
+ * @param {lunr.Set} other - set to intersect with this set.
+ * @returns {lunr.Set} a new set that is the intersection of this and the specified set.
+ */
+
+lunr.Set.prototype.intersect = function (other) {
+ var a, b, elements, intersection = []
+
+ if (other === lunr.Set.complete) {
+ return this
+ }
+
+ if (other === lunr.Set.empty) {
+ return other
+ }
+
+ if (this.length < other.length) {
+ a = this
+ b = other
+ } else {
+ a = other
+ b = this
+ }
+
+ elements = Object.keys(a.elements)
+
+ for (var i = 0; i < elements.length; i++) {
+ var element = elements[i]
+ if (element in b.elements) {
+ intersection.push(element)
+ }
+ }
+
+ return new lunr.Set (intersection)
+}
+
+/**
+ * Returns a new set combining the elements of this and the specified set.
+ *
+ * @param {lunr.Set} other - set to union with this set.
+ * @return {lunr.Set} a new set that is the union of this and the specified set.
+ */
+
+lunr.Set.prototype.union = function (other) {
+ if (other === lunr.Set.complete) {
+ return lunr.Set.complete
+ }
+
+ if (other === lunr.Set.empty) {
+ return this
+ }
+
+ return new lunr.Set(Object.keys(this.elements).concat(Object.keys(other.elements)))
+}
+/**
+ * A function to calculate the inverse document frequency for
+ * a posting. This is shared between the builder and the index
+ *
+ * @private
+ * @param {object} posting - The posting for a given term
+ * @param {number} documentCount - The total number of documents.
+ */
+lunr.idf = function (posting, documentCount) {
+ var documentsWithTerm = 0
+
+ for (var fieldName in posting) {
+ if (fieldName == '_index') continue // Ignore the term index, its not a field
+ documentsWithTerm += Object.keys(posting[fieldName]).length
+ }
+
+ var x = (documentCount - documentsWithTerm + 0.5) / (documentsWithTerm + 0.5)
+
+ return Math.log(1 + Math.abs(x))
+}
+
+/**
+ * A token wraps a string representation of a token
+ * as it is passed through the text processing pipeline.
+ *
+ * @constructor
+ * @param {string} [str=''] - The string token being wrapped.
+ * @param {object} [metadata={}] - Metadata associated with this token.
+ */
+lunr.Token = function (str, metadata) {
+ this.str = str || ""
+ this.metadata = metadata || {}
+}
+
+/**
+ * Returns the token string that is being wrapped by this object.
+ *
+ * @returns {string}
+ */
+lunr.Token.prototype.toString = function () {
+ return this.str
+}
+
+/**
+ * A token update function is used when updating or optionally
+ * when cloning a token.
+ *
+ * @callback lunr.Token~updateFunction
+ * @param {string} str - The string representation of the token.
+ * @param {Object} metadata - All metadata associated with this token.
+ */
+
+/**
+ * Applies the given function to the wrapped string token.
+ *
+ * @example
+ * token.update(function (str, metadata) {
+ * return str.toUpperCase()
+ * })
+ *
+ * @param {lunr.Token~updateFunction} fn - A function to apply to the token string.
+ * @returns {lunr.Token}
+ */
+lunr.Token.prototype.update = function (fn) {
+ this.str = fn(this.str, this.metadata)
+ return this
+}
+
+/**
+ * Creates a clone of this token. Optionally a function can be
+ * applied to the cloned token.
+ *
+ * @param {lunr.Token~updateFunction} [fn] - An optional function to apply to the cloned token.
+ * @returns {lunr.Token}
+ */
+lunr.Token.prototype.clone = function (fn) {
+ fn = fn || function (s) { return s }
+ return new lunr.Token (fn(this.str, this.metadata), this.metadata)
+}
+/*!
+ * lunr.tokenizer
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * A function for splitting a string into tokens ready to be inserted into
+ * the search index. Uses `lunr.tokenizer.separator` to split strings, change
+ * the value of this property to change how strings are split into tokens.
+ *
+ * This tokenizer will convert its parameter to a string by calling `toString` and
+ * then will split this string on the character in `lunr.tokenizer.separator`.
+ * Arrays will have their elements converted to strings and wrapped in a lunr.Token.
+ *
+ * Optional metadata can be passed to the tokenizer, this metadata will be cloned and
+ * added as metadata to every token that is created from the object to be tokenized.
+ *
+ * @static
+ * @param {?(string|object|object[])} obj - The object to convert into tokens
+ * @param {?object} metadata - Optional metadata to associate with every token
+ * @returns {lunr.Token[]}
+ * @see {@link lunr.Pipeline}
+ */
+lunr.tokenizer = function (obj, metadata) {
+ if (obj == null || obj == undefined) {
+ return []
+ }
+
+ if (Array.isArray(obj)) {
+ return obj.map(function (t) {
+ return new lunr.Token(
+ lunr.utils.asString(t).toLowerCase(),
+ lunr.utils.clone(metadata)
+ )
+ })
+ }
+
+ var str = obj.toString().toLowerCase(),
+ len = str.length,
+ tokens = []
+
+ for (var sliceEnd = 0, sliceStart = 0; sliceEnd <= len; sliceEnd++) {
+ var char = str.charAt(sliceEnd),
+ sliceLength = sliceEnd - sliceStart
+
+ if ((char.match(lunr.tokenizer.separator) || sliceEnd == len)) {
+
+ if (sliceLength > 0) {
+ var tokenMetadata = lunr.utils.clone(metadata) || {}
+ tokenMetadata["position"] = [sliceStart, sliceLength]
+ tokenMetadata["index"] = tokens.length
+
+ tokens.push(
+ new lunr.Token (
+ str.slice(sliceStart, sliceEnd),
+ tokenMetadata
+ )
+ )
+ }
+
+ sliceStart = sliceEnd + 1
+ }
+
+ }
+
+ return tokens
+}
+
+/**
+ * The separator used to split a string into tokens. Override this property to change the behaviour of
+ * `lunr.tokenizer` behaviour when tokenizing strings. By default this splits on whitespace and hyphens.
+ *
+ * @static
+ * @see lunr.tokenizer
+ */
+lunr.tokenizer.separator = /[\s\-]+/
+/*!
+ * lunr.Pipeline
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * lunr.Pipelines maintain an ordered list of functions to be applied to all
+ * tokens in documents entering the search index and queries being ran against
+ * the index.
+ *
+ * An instance of lunr.Index created with the lunr shortcut will contain a
+ * pipeline with a stop word filter and an English language stemmer. Extra
+ * functions can be added before or after either of these functions or these
+ * default functions can be removed.
+ *
+ * When run the pipeline will call each function in turn, passing a token, the
+ * index of that token in the original list of all tokens and finally a list of
+ * all the original tokens.
+ *
+ * The output of functions in the pipeline will be passed to the next function
+ * in the pipeline. To exclude a token from entering the index the function
+ * should return undefined, the rest of the pipeline will not be called with
+ * this token.
+ *
+ * For serialisation of pipelines to work, all functions used in an instance of
+ * a pipeline should be registered with lunr.Pipeline. Registered functions can
+ * then be loaded. If trying to load a serialised pipeline that uses functions
+ * that are not registered an error will be thrown.
+ *
+ * If not planning on serialising the pipeline then registering pipeline functions
+ * is not necessary.
+ *
+ * @constructor
+ */
+lunr.Pipeline = function () {
+ this._stack = []
+}
+
+lunr.Pipeline.registeredFunctions = Object.create(null)
+
+/**
+ * A pipeline function maps lunr.Token to lunr.Token. A lunr.Token contains the token
+ * string as well as all known metadata. A pipeline function can mutate the token string
+ * or mutate (or add) metadata for a given token.
+ *
+ * A pipeline function can indicate that the passed token should be discarded by returning
+ * null, undefined or an empty string. This token will not be passed to any downstream pipeline
+ * functions and will not be added to the index.
+ *
+ * Multiple tokens can be returned by returning an array of tokens. Each token will be passed
+ * to any downstream pipeline functions and all will returned tokens will be added to the index.
+ *
+ * Any number of pipeline functions may be chained together using a lunr.Pipeline.
+ *
+ * @interface lunr.PipelineFunction
+ * @param {lunr.Token} token - A token from the document being processed.
+ * @param {number} i - The index of this token in the complete list of tokens for this document/field.
+ * @param {lunr.Token[]} tokens - All tokens for this document/field.
+ * @returns {(?lunr.Token|lunr.Token[])}
+ */
+
+/**
+ * Register a function with the pipeline.
+ *
+ * Functions that are used in the pipeline should be registered if the pipeline
+ * needs to be serialised, or a serialised pipeline needs to be loaded.
+ *
+ * Registering a function does not add it to a pipeline, functions must still be
+ * added to instances of the pipeline for them to be used when running a pipeline.
+ *
+ * @param {lunr.PipelineFunction} fn - The function to check for.
+ * @param {String} label - The label to register this function with
+ */
+lunr.Pipeline.registerFunction = function (fn, label) {
+ if (label in this.registeredFunctions) {
+ lunr.utils.warn('Overwriting existing registered function: ' + label)
+ }
+
+ fn.label = label
+ lunr.Pipeline.registeredFunctions[fn.label] = fn
+}
+
+/**
+ * Warns if the function is not registered as a Pipeline function.
+ *
+ * @param {lunr.PipelineFunction} fn - The function to check for.
+ * @private
+ */
+lunr.Pipeline.warnIfFunctionNotRegistered = function (fn) {
+ var isRegistered = fn.label && (fn.label in this.registeredFunctions)
+
+ if (!isRegistered) {
+ lunr.utils.warn('Function is not registered with pipeline. This may cause problems when serialising the index.\n', fn)
+ }
+}
+
+/**
+ * Loads a previously serialised pipeline.
+ *
+ * All functions to be loaded must already be registered with lunr.Pipeline.
+ * If any function from the serialised data has not been registered then an
+ * error will be thrown.
+ *
+ * @param {Object} serialised - The serialised pipeline to load.
+ * @returns {lunr.Pipeline}
+ */
+lunr.Pipeline.load = function (serialised) {
+ var pipeline = new lunr.Pipeline
+
+ serialised.forEach(function (fnName) {
+ var fn = lunr.Pipeline.registeredFunctions[fnName]
+
+ if (fn) {
+ pipeline.add(fn)
+ } else {
+ throw new Error('Cannot load unregistered function: ' + fnName)
+ }
+ })
+
+ return pipeline
+}
+
+/**
+ * Adds new functions to the end of the pipeline.
+ *
+ * Logs a warning if the function has not been registered.
+ *
+ * @param {lunr.PipelineFunction[]} functions - Any number of functions to add to the pipeline.
+ */
+lunr.Pipeline.prototype.add = function () {
+ var fns = Array.prototype.slice.call(arguments)
+
+ fns.forEach(function (fn) {
+ lunr.Pipeline.warnIfFunctionNotRegistered(fn)
+ this._stack.push(fn)
+ }, this)
+}
+
+/**
+ * Adds a single function after a function that already exists in the
+ * pipeline.
+ *
+ * Logs a warning if the function has not been registered.
+ *
+ * @param {lunr.PipelineFunction} existingFn - A function that already exists in the pipeline.
+ * @param {lunr.PipelineFunction} newFn - The new function to add to the pipeline.
+ */
+lunr.Pipeline.prototype.after = function (existingFn, newFn) {
+ lunr.Pipeline.warnIfFunctionNotRegistered(newFn)
+
+ var pos = this._stack.indexOf(existingFn)
+ if (pos == -1) {
+ throw new Error('Cannot find existingFn')
+ }
+
+ pos = pos + 1
+ this._stack.splice(pos, 0, newFn)
+}
+
+/**
+ * Adds a single function before a function that already exists in the
+ * pipeline.
+ *
+ * Logs a warning if the function has not been registered.
+ *
+ * @param {lunr.PipelineFunction} existingFn - A function that already exists in the pipeline.
+ * @param {lunr.PipelineFunction} newFn - The new function to add to the pipeline.
+ */
+lunr.Pipeline.prototype.before = function (existingFn, newFn) {
+ lunr.Pipeline.warnIfFunctionNotRegistered(newFn)
+
+ var pos = this._stack.indexOf(existingFn)
+ if (pos == -1) {
+ throw new Error('Cannot find existingFn')
+ }
+
+ this._stack.splice(pos, 0, newFn)
+}
+
+/**
+ * Removes a function from the pipeline.
+ *
+ * @param {lunr.PipelineFunction} fn The function to remove from the pipeline.
+ */
+lunr.Pipeline.prototype.remove = function (fn) {
+ var pos = this._stack.indexOf(fn)
+ if (pos == -1) {
+ return
+ }
+
+ this._stack.splice(pos, 1)
+}
+
+/**
+ * Runs the current list of functions that make up the pipeline against the
+ * passed tokens.
+ *
+ * @param {Array} tokens The tokens to run through the pipeline.
+ * @returns {Array}
+ */
+lunr.Pipeline.prototype.run = function (tokens) {
+ var stackLength = this._stack.length
+
+ for (var i = 0; i < stackLength; i++) {
+ var fn = this._stack[i]
+ var memo = []
+
+ for (var j = 0; j < tokens.length; j++) {
+ var result = fn(tokens[j], j, tokens)
+
+ if (result === null || result === void 0 || result === '') continue
+
+ if (Array.isArray(result)) {
+ for (var k = 0; k < result.length; k++) {
+ memo.push(result[k])
+ }
+ } else {
+ memo.push(result)
+ }
+ }
+
+ tokens = memo
+ }
+
+ return tokens
+}
+
+/**
+ * Convenience method for passing a string through a pipeline and getting
+ * strings out. This method takes care of wrapping the passed string in a
+ * token and mapping the resulting tokens back to strings.
+ *
+ * @param {string} str - The string to pass through the pipeline.
+ * @param {?object} metadata - Optional metadata to associate with the token
+ * passed to the pipeline.
+ * @returns {string[]}
+ */
+lunr.Pipeline.prototype.runString = function (str, metadata) {
+ var token = new lunr.Token (str, metadata)
+
+ return this.run([token]).map(function (t) {
+ return t.toString()
+ })
+}
+
+/**
+ * Resets the pipeline by removing any existing processors.
+ *
+ */
+lunr.Pipeline.prototype.reset = function () {
+ this._stack = []
+}
+
+/**
+ * Returns a representation of the pipeline ready for serialisation.
+ *
+ * Logs a warning if the function has not been registered.
+ *
+ * @returns {Array}
+ */
+lunr.Pipeline.prototype.toJSON = function () {
+ return this._stack.map(function (fn) {
+ lunr.Pipeline.warnIfFunctionNotRegistered(fn)
+
+ return fn.label
+ })
+}
+/*!
+ * lunr.Vector
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * A vector is used to construct the vector space of documents and queries. These
+ * vectors support operations to determine the similarity between two documents or
+ * a document and a query.
+ *
+ * Normally no parameters are required for initializing a vector, but in the case of
+ * loading a previously dumped vector the raw elements can be provided to the constructor.
+ *
+ * For performance reasons vectors are implemented with a flat array, where an elements
+ * index is immediately followed by its value. E.g. [index, value, index, value]. This
+ * allows the underlying array to be as sparse as possible and still offer decent
+ * performance when being used for vector calculations.
+ *
+ * @constructor
+ * @param {Number[]} [elements] - The flat list of element index and element value pairs.
+ */
+lunr.Vector = function (elements) {
+ this._magnitude = 0
+ this.elements = elements || []
+}
+
+
+/**
+ * Calculates the position within the vector to insert a given index.
+ *
+ * This is used internally by insert and upsert. If there are duplicate indexes then
+ * the position is returned as if the value for that index were to be updated, but it
+ * is the callers responsibility to check whether there is a duplicate at that index
+ *
+ * @param {Number} insertIdx - The index at which the element should be inserted.
+ * @returns {Number}
+ */
+lunr.Vector.prototype.positionForIndex = function (index) {
+ // For an empty vector the tuple can be inserted at the beginning
+ if (this.elements.length == 0) {
+ return 0
+ }
+
+ var start = 0,
+ end = this.elements.length / 2,
+ sliceLength = end - start,
+ pivotPoint = Math.floor(sliceLength / 2),
+ pivotIndex = this.elements[pivotPoint * 2]
+
+ while (sliceLength > 1) {
+ if (pivotIndex < index) {
+ start = pivotPoint
+ }
+
+ if (pivotIndex > index) {
+ end = pivotPoint
+ }
+
+ if (pivotIndex == index) {
+ break
+ }
+
+ sliceLength = end - start
+ pivotPoint = start + Math.floor(sliceLength / 2)
+ pivotIndex = this.elements[pivotPoint * 2]
+ }
+
+ if (pivotIndex == index) {
+ return pivotPoint * 2
+ }
+
+ if (pivotIndex > index) {
+ return pivotPoint * 2
+ }
+
+ if (pivotIndex < index) {
+ return (pivotPoint + 1) * 2
+ }
+}
+
+/**
+ * Inserts an element at an index within the vector.
+ *
+ * Does not allow duplicates, will throw an error if there is already an entry
+ * for this index.
+ *
+ * @param {Number} insertIdx - The index at which the element should be inserted.
+ * @param {Number} val - The value to be inserted into the vector.
+ */
+lunr.Vector.prototype.insert = function (insertIdx, val) {
+ this.upsert(insertIdx, val, function () {
+ throw "duplicate index"
+ })
+}
+
+/**
+ * Inserts or updates an existing index within the vector.
+ *
+ * @param {Number} insertIdx - The index at which the element should be inserted.
+ * @param {Number} val - The value to be inserted into the vector.
+ * @param {function} fn - A function that is called for updates, the existing value and the
+ * requested value are passed as arguments
+ */
+lunr.Vector.prototype.upsert = function (insertIdx, val, fn) {
+ this._magnitude = 0
+ var position = this.positionForIndex(insertIdx)
+
+ if (this.elements[position] == insertIdx) {
+ this.elements[position + 1] = fn(this.elements[position + 1], val)
+ } else {
+ this.elements.splice(position, 0, insertIdx, val)
+ }
+}
+
+/**
+ * Calculates the magnitude of this vector.
+ *
+ * @returns {Number}
+ */
+lunr.Vector.prototype.magnitude = function () {
+ if (this._magnitude) return this._magnitude
+
+ var sumOfSquares = 0,
+ elementsLength = this.elements.length
+
+ for (var i = 1; i < elementsLength; i += 2) {
+ var val = this.elements[i]
+ sumOfSquares += val * val
+ }
+
+ return this._magnitude = Math.sqrt(sumOfSquares)
+}
+
+/**
+ * Calculates the dot product of this vector and another vector.
+ *
+ * @param {lunr.Vector} otherVector - The vector to compute the dot product with.
+ * @returns {Number}
+ */
+lunr.Vector.prototype.dot = function (otherVector) {
+ var dotProduct = 0,
+ a = this.elements, b = otherVector.elements,
+ aLen = a.length, bLen = b.length,
+ aVal = 0, bVal = 0,
+ i = 0, j = 0
+
+ while (i < aLen && j < bLen) {
+ aVal = a[i], bVal = b[j]
+ if (aVal < bVal) {
+ i += 2
+ } else if (aVal > bVal) {
+ j += 2
+ } else if (aVal == bVal) {
+ dotProduct += a[i + 1] * b[j + 1]
+ i += 2
+ j += 2
+ }
+ }
+
+ return dotProduct
+}
+
+/**
+ * Calculates the similarity between this vector and another vector.
+ *
+ * @param {lunr.Vector} otherVector - The other vector to calculate the
+ * similarity with.
+ * @returns {Number}
+ */
+lunr.Vector.prototype.similarity = function (otherVector) {
+ return this.dot(otherVector) / this.magnitude() || 0
+}
+
+/**
+ * Converts the vector to an array of the elements within the vector.
+ *
+ * @returns {Number[]}
+ */
+lunr.Vector.prototype.toArray = function () {
+ var output = new Array (this.elements.length / 2)
+
+ for (var i = 1, j = 0; i < this.elements.length; i += 2, j++) {
+ output[j] = this.elements[i]
+ }
+
+ return output
+}
+
+/**
+ * A JSON serializable representation of the vector.
+ *
+ * @returns {Number[]}
+ */
+lunr.Vector.prototype.toJSON = function () {
+ return this.elements
+}
+/* eslint-disable */
+/*!
+ * lunr.stemmer
+ * Copyright (C) 2020 Oliver Nightingale
+ * Includes code from - http://tartarus.org/~martin/PorterStemmer/js.txt
+ */
+
+/**
+ * lunr.stemmer is an english language stemmer, this is a JavaScript
+ * implementation of the PorterStemmer taken from http://tartarus.org/~martin
+ *
+ * @static
+ * @implements {lunr.PipelineFunction}
+ * @param {lunr.Token} token - The string to stem
+ * @returns {lunr.Token}
+ * @see {@link lunr.Pipeline}
+ * @function
+ */
+lunr.stemmer = (function(){
+ var step2list = {
+ "ational" : "ate",
+ "tional" : "tion",
+ "enci" : "ence",
+ "anci" : "ance",
+ "izer" : "ize",
+ "bli" : "ble",
+ "alli" : "al",
+ "entli" : "ent",
+ "eli" : "e",
+ "ousli" : "ous",
+ "ization" : "ize",
+ "ation" : "ate",
+ "ator" : "ate",
+ "alism" : "al",
+ "iveness" : "ive",
+ "fulness" : "ful",
+ "ousness" : "ous",
+ "aliti" : "al",
+ "iviti" : "ive",
+ "biliti" : "ble",
+ "logi" : "log"
+ },
+
+ step3list = {
+ "icate" : "ic",
+ "ative" : "",
+ "alize" : "al",
+ "iciti" : "ic",
+ "ical" : "ic",
+ "ful" : "",
+ "ness" : ""
+ },
+
+ c = "[^aeiou]", // consonant
+ v = "[aeiouy]", // vowel
+ C = c + "[^aeiouy]*", // consonant sequence
+ V = v + "[aeiou]*", // vowel sequence
+
+ mgr0 = "^(" + C + ")?" + V + C, // [C]VC... is m>0
+ meq1 = "^(" + C + ")?" + V + C + "(" + V + ")?$", // [C]VC[V] is m=1
+ mgr1 = "^(" + C + ")?" + V + C + V + C, // [C]VCVC... is m>1
+ s_v = "^(" + C + ")?" + v; // vowel in stem
+
+ var re_mgr0 = new RegExp(mgr0);
+ var re_mgr1 = new RegExp(mgr1);
+ var re_meq1 = new RegExp(meq1);
+ var re_s_v = new RegExp(s_v);
+
+ var re_1a = /^(.+?)(ss|i)es$/;
+ var re2_1a = /^(.+?)([^s])s$/;
+ var re_1b = /^(.+?)eed$/;
+ var re2_1b = /^(.+?)(ed|ing)$/;
+ var re_1b_2 = /.$/;
+ var re2_1b_2 = /(at|bl|iz)$/;
+ var re3_1b_2 = new RegExp("([^aeiouylsz])\\1$");
+ var re4_1b_2 = new RegExp("^" + C + v + "[^aeiouwxy]$");
+
+ var re_1c = /^(.+?[^aeiou])y$/;
+ var re_2 = /^(.+?)(ational|tional|enci|anci|izer|bli|alli|entli|eli|ousli|ization|ation|ator|alism|iveness|fulness|ousness|aliti|iviti|biliti|logi)$/;
+
+ var re_3 = /^(.+?)(icate|ative|alize|iciti|ical|ful|ness)$/;
+
+ var re_4 = /^(.+?)(al|ance|ence|er|ic|able|ible|ant|ement|ment|ent|ou|ism|ate|iti|ous|ive|ize)$/;
+ var re2_4 = /^(.+?)(s|t)(ion)$/;
+
+ var re_5 = /^(.+?)e$/;
+ var re_5_1 = /ll$/;
+ var re3_5 = new RegExp("^" + C + v + "[^aeiouwxy]$");
+
+ var porterStemmer = function porterStemmer(w) {
+ var stem,
+ suffix,
+ firstch,
+ re,
+ re2,
+ re3,
+ re4;
+
+ if (w.length < 3) { return w; }
+
+ firstch = w.substr(0,1);
+ if (firstch == "y") {
+ w = firstch.toUpperCase() + w.substr(1);
+ }
+
+ // Step 1a
+ re = re_1a
+ re2 = re2_1a;
+
+ if (re.test(w)) { w = w.replace(re,"$1$2"); }
+ else if (re2.test(w)) { w = w.replace(re2,"$1$2"); }
+
+ // Step 1b
+ re = re_1b;
+ re2 = re2_1b;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ re = re_mgr0;
+ if (re.test(fp[1])) {
+ re = re_1b_2;
+ w = w.replace(re,"");
+ }
+ } else if (re2.test(w)) {
+ var fp = re2.exec(w);
+ stem = fp[1];
+ re2 = re_s_v;
+ if (re2.test(stem)) {
+ w = stem;
+ re2 = re2_1b_2;
+ re3 = re3_1b_2;
+ re4 = re4_1b_2;
+ if (re2.test(w)) { w = w + "e"; }
+ else if (re3.test(w)) { re = re_1b_2; w = w.replace(re,""); }
+ else if (re4.test(w)) { w = w + "e"; }
+ }
+ }
+
+ // Step 1c - replace suffix y or Y by i if preceded by a non-vowel which is not the first letter of the word (so cry -> cri, by -> by, say -> say)
+ re = re_1c;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ stem = fp[1];
+ w = stem + "i";
+ }
+
+ // Step 2
+ re = re_2;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ stem = fp[1];
+ suffix = fp[2];
+ re = re_mgr0;
+ if (re.test(stem)) {
+ w = stem + step2list[suffix];
+ }
+ }
+
+ // Step 3
+ re = re_3;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ stem = fp[1];
+ suffix = fp[2];
+ re = re_mgr0;
+ if (re.test(stem)) {
+ w = stem + step3list[suffix];
+ }
+ }
+
+ // Step 4
+ re = re_4;
+ re2 = re2_4;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ stem = fp[1];
+ re = re_mgr1;
+ if (re.test(stem)) {
+ w = stem;
+ }
+ } else if (re2.test(w)) {
+ var fp = re2.exec(w);
+ stem = fp[1] + fp[2];
+ re2 = re_mgr1;
+ if (re2.test(stem)) {
+ w = stem;
+ }
+ }
+
+ // Step 5
+ re = re_5;
+ if (re.test(w)) {
+ var fp = re.exec(w);
+ stem = fp[1];
+ re = re_mgr1;
+ re2 = re_meq1;
+ re3 = re3_5;
+ if (re.test(stem) || (re2.test(stem) && !(re3.test(stem)))) {
+ w = stem;
+ }
+ }
+
+ re = re_5_1;
+ re2 = re_mgr1;
+ if (re.test(w) && re2.test(w)) {
+ re = re_1b_2;
+ w = w.replace(re,"");
+ }
+
+ // and turn initial Y back to y
+
+ if (firstch == "y") {
+ w = firstch.toLowerCase() + w.substr(1);
+ }
+
+ return w;
+ };
+
+ return function (token) {
+ return token.update(porterStemmer);
+ }
+})();
+
+lunr.Pipeline.registerFunction(lunr.stemmer, 'stemmer')
+/*!
+ * lunr.stopWordFilter
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * lunr.generateStopWordFilter builds a stopWordFilter function from the provided
+ * list of stop words.
+ *
+ * The built in lunr.stopWordFilter is built using this generator and can be used
+ * to generate custom stopWordFilters for applications or non English languages.
+ *
+ * @function
+ * @param {Array} token The token to pass through the filter
+ * @returns {lunr.PipelineFunction}
+ * @see lunr.Pipeline
+ * @see lunr.stopWordFilter
+ */
+lunr.generateStopWordFilter = function (stopWords) {
+ var words = stopWords.reduce(function (memo, stopWord) {
+ memo[stopWord] = stopWord
+ return memo
+ }, {})
+
+ return function (token) {
+ if (token && words[token.toString()] !== token.toString()) return token
+ }
+}
+
+/**
+ * lunr.stopWordFilter is an English language stop word list filter, any words
+ * contained in the list will not be passed through the filter.
+ *
+ * This is intended to be used in the Pipeline. If the token does not pass the
+ * filter then undefined will be returned.
+ *
+ * @function
+ * @implements {lunr.PipelineFunction}
+ * @params {lunr.Token} token - A token to check for being a stop word.
+ * @returns {lunr.Token}
+ * @see {@link lunr.Pipeline}
+ */
+lunr.stopWordFilter = lunr.generateStopWordFilter([
+ 'a',
+ 'able',
+ 'about',
+ 'across',
+ 'after',
+ 'all',
+ 'almost',
+ 'also',
+ 'am',
+ 'among',
+ 'an',
+ 'and',
+ 'any',
+ 'are',
+ 'as',
+ 'at',
+ 'be',
+ 'because',
+ 'been',
+ 'but',
+ 'by',
+ 'can',
+ 'cannot',
+ 'could',
+ 'dear',
+ 'did',
+ 'do',
+ 'does',
+ 'either',
+ 'else',
+ 'ever',
+ 'every',
+ 'for',
+ 'from',
+ 'get',
+ 'got',
+ 'had',
+ 'has',
+ 'have',
+ 'he',
+ 'her',
+ 'hers',
+ 'him',
+ 'his',
+ 'how',
+ 'however',
+ 'i',
+ 'if',
+ 'in',
+ 'into',
+ 'is',
+ 'it',
+ 'its',
+ 'just',
+ 'least',
+ 'let',
+ 'like',
+ 'likely',
+ 'may',
+ 'me',
+ 'might',
+ 'most',
+ 'must',
+ 'my',
+ 'neither',
+ 'no',
+ 'nor',
+ 'not',
+ 'of',
+ 'off',
+ 'often',
+ 'on',
+ 'only',
+ 'or',
+ 'other',
+ 'our',
+ 'own',
+ 'rather',
+ 'said',
+ 'say',
+ 'says',
+ 'she',
+ 'should',
+ 'since',
+ 'so',
+ 'some',
+ 'than',
+ 'that',
+ 'the',
+ 'their',
+ 'them',
+ 'then',
+ 'there',
+ 'these',
+ 'they',
+ 'this',
+ 'tis',
+ 'to',
+ 'too',
+ 'twas',
+ 'us',
+ 'wants',
+ 'was',
+ 'we',
+ 'were',
+ 'what',
+ 'when',
+ 'where',
+ 'which',
+ 'while',
+ 'who',
+ 'whom',
+ 'why',
+ 'will',
+ 'with',
+ 'would',
+ 'yet',
+ 'you',
+ 'your'
+])
+
+lunr.Pipeline.registerFunction(lunr.stopWordFilter, 'stopWordFilter')
+/*!
+ * lunr.trimmer
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * lunr.trimmer is a pipeline function for trimming non word
+ * characters from the beginning and end of tokens before they
+ * enter the index.
+ *
+ * This implementation may not work correctly for non latin
+ * characters and should either be removed or adapted for use
+ * with languages with non-latin characters.
+ *
+ * @static
+ * @implements {lunr.PipelineFunction}
+ * @param {lunr.Token} token The token to pass through the filter
+ * @returns {lunr.Token}
+ * @see lunr.Pipeline
+ */
+lunr.trimmer = function (token) {
+ return token.update(function (s) {
+ return s.replace(/^\W+/, '').replace(/\W+$/, '')
+ })
+}
+
+lunr.Pipeline.registerFunction(lunr.trimmer, 'trimmer')
+/*!
+ * lunr.TokenSet
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * A token set is used to store the unique list of all tokens
+ * within an index. Token sets are also used to represent an
+ * incoming query to the index, this query token set and index
+ * token set are then intersected to find which tokens to look
+ * up in the inverted index.
+ *
+ * A token set can hold multiple tokens, as in the case of the
+ * index token set, or it can hold a single token as in the
+ * case of a simple query token set.
+ *
+ * Additionally token sets are used to perform wildcard matching.
+ * Leading, contained and trailing wildcards are supported, and
+ * from this edit distance matching can also be provided.
+ *
+ * Token sets are implemented as a minimal finite state automata,
+ * where both common prefixes and suffixes are shared between tokens.
+ * This helps to reduce the space used for storing the token set.
+ *
+ * @constructor
+ */
+lunr.TokenSet = function () {
+ this.final = false
+ this.edges = {}
+ this.id = lunr.TokenSet._nextId
+ lunr.TokenSet._nextId += 1
+}
+
+/**
+ * Keeps track of the next, auto increment, identifier to assign
+ * to a new tokenSet.
+ *
+ * TokenSets require a unique identifier to be correctly minimised.
+ *
+ * @private
+ */
+lunr.TokenSet._nextId = 1
+
+/**
+ * Creates a TokenSet instance from the given sorted array of words.
+ *
+ * @param {String[]} arr - A sorted array of strings to create the set from.
+ * @returns {lunr.TokenSet}
+ * @throws Will throw an error if the input array is not sorted.
+ */
+lunr.TokenSet.fromArray = function (arr) {
+ var builder = new lunr.TokenSet.Builder
+
+ for (var i = 0, len = arr.length; i < len; i++) {
+ builder.insert(arr[i])
+ }
+
+ builder.finish()
+ return builder.root
+}
+
+/**
+ * Creates a token set from a query clause.
+ *
+ * @private
+ * @param {Object} clause - A single clause from lunr.Query.
+ * @param {string} clause.term - The query clause term.
+ * @param {number} [clause.editDistance] - The optional edit distance for the term.
+ * @returns {lunr.TokenSet}
+ */
+lunr.TokenSet.fromClause = function (clause) {
+ if ('editDistance' in clause) {
+ return lunr.TokenSet.fromFuzzyString(clause.term, clause.editDistance)
+ } else {
+ return lunr.TokenSet.fromString(clause.term)
+ }
+}
+
+/**
+ * Creates a token set representing a single string with a specified
+ * edit distance.
+ *
+ * Insertions, deletions, substitutions and transpositions are each
+ * treated as an edit distance of 1.
+ *
+ * Increasing the allowed edit distance will have a dramatic impact
+ * on the performance of both creating and intersecting these TokenSets.
+ * It is advised to keep the edit distance less than 3.
+ *
+ * @param {string} str - The string to create the token set from.
+ * @param {number} editDistance - The allowed edit distance to match.
+ * @returns {lunr.Vector}
+ */
+lunr.TokenSet.fromFuzzyString = function (str, editDistance) {
+ var root = new lunr.TokenSet
+
+ var stack = [{
+ node: root,
+ editsRemaining: editDistance,
+ str: str
+ }]
+
+ while (stack.length) {
+ var frame = stack.pop()
+
+ // no edit
+ if (frame.str.length > 0) {
+ var char = frame.str.charAt(0),
+ noEditNode
+
+ if (char in frame.node.edges) {
+ noEditNode = frame.node.edges[char]
+ } else {
+ noEditNode = new lunr.TokenSet
+ frame.node.edges[char] = noEditNode
+ }
+
+ if (frame.str.length == 1) {
+ noEditNode.final = true
+ }
+
+ stack.push({
+ node: noEditNode,
+ editsRemaining: frame.editsRemaining,
+ str: frame.str.slice(1)
+ })
+ }
+
+ if (frame.editsRemaining == 0) {
+ continue
+ }
+
+ // insertion
+ if ("*" in frame.node.edges) {
+ var insertionNode = frame.node.edges["*"]
+ } else {
+ var insertionNode = new lunr.TokenSet
+ frame.node.edges["*"] = insertionNode
+ }
+
+ if (frame.str.length == 0) {
+ insertionNode.final = true
+ }
+
+ stack.push({
+ node: insertionNode,
+ editsRemaining: frame.editsRemaining - 1,
+ str: frame.str
+ })
+
+ // deletion
+ // can only do a deletion if we have enough edits remaining
+ // and if there are characters left to delete in the string
+ if (frame.str.length > 1) {
+ stack.push({
+ node: frame.node,
+ editsRemaining: frame.editsRemaining - 1,
+ str: frame.str.slice(1)
+ })
+ }
+
+ // deletion
+ // just removing the last character from the str
+ if (frame.str.length == 1) {
+ frame.node.final = true
+ }
+
+ // substitution
+ // can only do a substitution if we have enough edits remaining
+ // and if there are characters left to substitute
+ if (frame.str.length >= 1) {
+ if ("*" in frame.node.edges) {
+ var substitutionNode = frame.node.edges["*"]
+ } else {
+ var substitutionNode = new lunr.TokenSet
+ frame.node.edges["*"] = substitutionNode
+ }
+
+ if (frame.str.length == 1) {
+ substitutionNode.final = true
+ }
+
+ stack.push({
+ node: substitutionNode,
+ editsRemaining: frame.editsRemaining - 1,
+ str: frame.str.slice(1)
+ })
+ }
+
+ // transposition
+ // can only do a transposition if there are edits remaining
+ // and there are enough characters to transpose
+ if (frame.str.length > 1) {
+ var charA = frame.str.charAt(0),
+ charB = frame.str.charAt(1),
+ transposeNode
+
+ if (charB in frame.node.edges) {
+ transposeNode = frame.node.edges[charB]
+ } else {
+ transposeNode = new lunr.TokenSet
+ frame.node.edges[charB] = transposeNode
+ }
+
+ if (frame.str.length == 1) {
+ transposeNode.final = true
+ }
+
+ stack.push({
+ node: transposeNode,
+ editsRemaining: frame.editsRemaining - 1,
+ str: charA + frame.str.slice(2)
+ })
+ }
+ }
+
+ return root
+}
+
+/**
+ * Creates a TokenSet from a string.
+ *
+ * The string may contain one or more wildcard characters (*)
+ * that will allow wildcard matching when intersecting with
+ * another TokenSet.
+ *
+ * @param {string} str - The string to create a TokenSet from.
+ * @returns {lunr.TokenSet}
+ */
+lunr.TokenSet.fromString = function (str) {
+ var node = new lunr.TokenSet,
+ root = node
+
+ /*
+ * Iterates through all characters within the passed string
+ * appending a node for each character.
+ *
+ * When a wildcard character is found then a self
+ * referencing edge is introduced to continually match
+ * any number of any characters.
+ */
+ for (var i = 0, len = str.length; i < len; i++) {
+ var char = str[i],
+ final = (i == len - 1)
+
+ if (char == "*") {
+ node.edges[char] = node
+ node.final = final
+
+ } else {
+ var next = new lunr.TokenSet
+ next.final = final
+
+ node.edges[char] = next
+ node = next
+ }
+ }
+
+ return root
+}
+
+/**
+ * Converts this TokenSet into an array of strings
+ * contained within the TokenSet.
+ *
+ * This is not intended to be used on a TokenSet that
+ * contains wildcards, in these cases the results are
+ * undefined and are likely to cause an infinite loop.
+ *
+ * @returns {string[]}
+ */
+lunr.TokenSet.prototype.toArray = function () {
+ var words = []
+
+ var stack = [{
+ prefix: "",
+ node: this
+ }]
+
+ while (stack.length) {
+ var frame = stack.pop(),
+ edges = Object.keys(frame.node.edges),
+ len = edges.length
+
+ if (frame.node.final) {
+ /* In Safari, at this point the prefix is sometimes corrupted, see:
+ * https://github.com/olivernn/lunr.js/issues/279 Calling any
+ * String.prototype method forces Safari to "cast" this string to what
+ * it's supposed to be, fixing the bug. */
+ frame.prefix.charAt(0)
+ words.push(frame.prefix)
+ }
+
+ for (var i = 0; i < len; i++) {
+ var edge = edges[i]
+
+ stack.push({
+ prefix: frame.prefix.concat(edge),
+ node: frame.node.edges[edge]
+ })
+ }
+ }
+
+ return words
+}
+
+/**
+ * Generates a string representation of a TokenSet.
+ *
+ * This is intended to allow TokenSets to be used as keys
+ * in objects, largely to aid the construction and minimisation
+ * of a TokenSet. As such it is not designed to be a human
+ * friendly representation of the TokenSet.
+ *
+ * @returns {string}
+ */
+lunr.TokenSet.prototype.toString = function () {
+ // NOTE: Using Object.keys here as this.edges is very likely
+ // to enter 'hash-mode' with many keys being added
+ //
+ // avoiding a for-in loop here as it leads to the function
+ // being de-optimised (at least in V8). From some simple
+ // benchmarks the performance is comparable, but allowing
+ // V8 to optimize may mean easy performance wins in the future.
+
+ if (this._str) {
+ return this._str
+ }
+
+ var str = this.final ? '1' : '0',
+ labels = Object.keys(this.edges).sort(),
+ len = labels.length
+
+ for (var i = 0; i < len; i++) {
+ var label = labels[i],
+ node = this.edges[label]
+
+ str = str + label + node.id
+ }
+
+ return str
+}
+
+/**
+ * Returns a new TokenSet that is the intersection of
+ * this TokenSet and the passed TokenSet.
+ *
+ * This intersection will take into account any wildcards
+ * contained within the TokenSet.
+ *
+ * @param {lunr.TokenSet} b - An other TokenSet to intersect with.
+ * @returns {lunr.TokenSet}
+ */
+lunr.TokenSet.prototype.intersect = function (b) {
+ var output = new lunr.TokenSet,
+ frame = undefined
+
+ var stack = [{
+ qNode: b,
+ output: output,
+ node: this
+ }]
+
+ while (stack.length) {
+ frame = stack.pop()
+
+ // NOTE: As with the #toString method, we are using
+ // Object.keys and a for loop instead of a for-in loop
+ // as both of these objects enter 'hash' mode, causing
+ // the function to be de-optimised in V8
+ var qEdges = Object.keys(frame.qNode.edges),
+ qLen = qEdges.length,
+ nEdges = Object.keys(frame.node.edges),
+ nLen = nEdges.length
+
+ for (var q = 0; q < qLen; q++) {
+ var qEdge = qEdges[q]
+
+ for (var n = 0; n < nLen; n++) {
+ var nEdge = nEdges[n]
+
+ if (nEdge == qEdge || qEdge == '*') {
+ var node = frame.node.edges[nEdge],
+ qNode = frame.qNode.edges[qEdge],
+ final = node.final && qNode.final,
+ next = undefined
+
+ if (nEdge in frame.output.edges) {
+ // an edge already exists for this character
+ // no need to create a new node, just set the finality
+ // bit unless this node is already final
+ next = frame.output.edges[nEdge]
+ next.final = next.final || final
+
+ } else {
+ // no edge exists yet, must create one
+ // set the finality bit and insert it
+ // into the output
+ next = new lunr.TokenSet
+ next.final = final
+ frame.output.edges[nEdge] = next
+ }
+
+ stack.push({
+ qNode: qNode,
+ output: next,
+ node: node
+ })
+ }
+ }
+ }
+ }
+
+ return output
+}
+lunr.TokenSet.Builder = function () {
+ this.previousWord = ""
+ this.root = new lunr.TokenSet
+ this.uncheckedNodes = []
+ this.minimizedNodes = {}
+}
+
+lunr.TokenSet.Builder.prototype.insert = function (word) {
+ var node,
+ commonPrefix = 0
+
+ if (word < this.previousWord) {
+ throw new Error ("Out of order word insertion")
+ }
+
+ for (var i = 0; i < word.length && i < this.previousWord.length; i++) {
+ if (word[i] != this.previousWord[i]) break
+ commonPrefix++
+ }
+
+ this.minimize(commonPrefix)
+
+ if (this.uncheckedNodes.length == 0) {
+ node = this.root
+ } else {
+ node = this.uncheckedNodes[this.uncheckedNodes.length - 1].child
+ }
+
+ for (var i = commonPrefix; i < word.length; i++) {
+ var nextNode = new lunr.TokenSet,
+ char = word[i]
+
+ node.edges[char] = nextNode
+
+ this.uncheckedNodes.push({
+ parent: node,
+ char: char,
+ child: nextNode
+ })
+
+ node = nextNode
+ }
+
+ node.final = true
+ this.previousWord = word
+}
+
+lunr.TokenSet.Builder.prototype.finish = function () {
+ this.minimize(0)
+}
+
+lunr.TokenSet.Builder.prototype.minimize = function (downTo) {
+ for (var i = this.uncheckedNodes.length - 1; i >= downTo; i--) {
+ var node = this.uncheckedNodes[i],
+ childKey = node.child.toString()
+
+ if (childKey in this.minimizedNodes) {
+ node.parent.edges[node.char] = this.minimizedNodes[childKey]
+ } else {
+ // Cache the key for this node since
+ // we know it can't change anymore
+ node.child._str = childKey
+
+ this.minimizedNodes[childKey] = node.child
+ }
+
+ this.uncheckedNodes.pop()
+ }
+}
+/*!
+ * lunr.Index
+ * Copyright (C) 2020 Oliver Nightingale
+ */
+
+/**
+ * An index contains the built index of all documents and provides a query interface
+ * to the index.
+ *
+ * Usually instances of lunr.Index will not be created using this constructor, instead
+ * lunr.Builder should be used to construct new indexes, or lunr.Index.load should be
+ * used to load previously built and serialized indexes.
+ *
+ * @constructor
+ * @param {Object} attrs - The attributes of the built search index.
+ * @param {Object} attrs.invertedIndex - An index of term/field to document reference.
+ * @param {Object' + noResultsText + '
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For a summary of the implemented models, see the FEATURES.md file. Installation From PyPI: pip install ebcc From source: git clone https://github.com/BoothGroup/ebcc pip install . Usage The implemented models are built upon the mean-field objects of pyscf : from pyscf import gto, scf from ebcc import EBCC mol = gto.M(atom=\"H 0 0 0; H 0 0 1\", basis=\"cc-pvdz\") mf = scf.RHF(mol) mf.kernel() ccsd = EBCC(mf, ansatz=\"CCSD\") ccsd.kernel() Code generation The models implemented are generated algorithmically from expressions over second quantized operators. The scripts for generating these models are found in the codegen directory on the bootstrap branch. User-inputted models should operate seamlessly with the solvers by adding files under ebcc/codegen , so long as they satisfy the interface.","title":"Home"},{"location":"#ebcc-coupled-cluster-calculations-on-electron-boson-systems","text":"The ebcc package implements various coupled cluster (CC) models for both purely electronic and coupled electron-boson models, with a focus on generality and model extensibility. For a summary of the implemented models, see the FEATURES.md file.","title":"ebcc: Coupled cluster calculations on electron-boson systems"},{"location":"#installation","text":"From PyPI: pip install ebcc From source: git clone https://github.com/BoothGroup/ebcc pip install .","title":"Installation"},{"location":"#usage","text":"The implemented models are built upon the mean-field objects of pyscf : from pyscf import gto, scf from ebcc import EBCC mol = gto.M(atom=\"H 0 0 0; H 0 0 1\", basis=\"cc-pvdz\") mf = scf.RHF(mol) mf.kernel() ccsd = EBCC(mf, ansatz=\"CCSD\") ccsd.kernel()","title":"Usage"},{"location":"#code-generation","text":"The models implemented are generated algorithmically from expressions over second quantized operators. The scripts for generating these models are found in the codegen directory on the bootstrap branch. User-inputted models should operate seamlessly with the solvers by adding files under ebcc/codegen , so long as they satisfy the interface.","title":"Code generation"},{"location":"features/","text":"Coupled cluster calculations using a wide range of ansatzes, as summarised below Lambda equation solver Equation-of-motion solver Density matrices Frozen and active space constraints Brueckner orbital calculations Frozen natural orbital calculations Single- and mixed-precision calculations The following table summarises the available methods and routines for the ansatz currently treated by code generation, in the three spin cases: Ansatz E T \u039b IP EA EE DM1 DM2 BDM MP2 RUG - - RUG RUG G RUG RUG - MP3 RUG - CCD RUG RUG RUG RUG RUG G RUG RUG - CCSD RUG RUG RUG RUG RUG G RUG RUG - CCSDT RUG RUG RUG RUG RUG - CCSDTQ g g - CCSD(T) RuG RuG - CCSDt RG RG - CCSDt' RUG RUG - CC2 RUG RUG RUG RUG RUG G RUG RUG - CC3 RUG RUG - QCISD RUG RUG - DCD RU RU - DCSD RU RU - DF-CCD RU RU RU RU RU RU RU - DF-CCSD RU RU RU RU RU RU RU - DF-CC2 RU RU RU RU RU RU RU - DF-QCISD RU RU - DF-DCD RU RU - DF-DCSD RU RU - CCSD-S-1-1 RUG RUG RUG RUG RUG RUG CCSD-SD-1-1 RUG RUG RUG RUG RUG RUG CCSD-SD-1-2 RUG RUG RUG RUG RUG RUG R, U, G indicate availability of restricted, unrestricted, and generalised codes. Capital letters (R rather than r) indicates that the expressions are optimised for contraction order and subexpression elimination. DF in the ansatz name indicates methods specialised for density-fitted integrals. E is the correlation energy. T, \u039b are the excitation and de-excitation amplitude availabilities, respectively, the former allowing the coupled cluster solver and the latter allowing the lambda solver. IP, EA, EE indicate availability of the corresponding equation of motion (EOM) functionalities. DM1, DM2 indicate availability of the one- and two-particle reduced density matrices. BDM availability includes the single boson density matrix, bosonic one-particle reduced density matrix, and the electron-boson coupling reduced density matrix.","title":"Features"},{"location":"reference/","text":"ebcc: Coupled cluster calculations on electron-boson systems The ebcc package implements various coupled cluster (CC) models for application to electron-boson systems, with a focus on generality and model extensibility. Installation From the python package index: pip install ebcc From source: git clone https://github.com/BoothGroup/ebcc pip install . Usage The implemented models are built upon the mean-field objects of PySCF