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More bootstrap scripts
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@obackhouse
obackhouse committed Jul 18, 2024
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284 changes: 284 additions & 0 deletions ebcc/codegen/GCCD.py
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"""
Code generated by `albert`:
https://github.com/obackhouse/albert
* date: 2024-07-18T20:05:00.813398
* python version: 3.10.12 (main, Mar 22 2024, 16:50:05) [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
"""

from ebcc import numpy as np
from ebcc.util import pack_2e, einsum, direct_sum, Namespace


def energy(t2=None, v=None, **kwargs):
"""
Code generated by `albert` 0.0.0 on 2024-07-18T20:05:00.853940.
Parameters
----------
t2 : array
T2 amplitudes.
v : array
Electron repulsion integrals.
Returns
-------
e_cc : float
Coupled cluster energy.
"""

e_cc = einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 2, 3), (), optimize=True) * 0.25

return e_cc

def update_amps(f=None, t2=None, v=None, **kwargs):
"""
Code generated by `albert` 0.0.0 on 2024-07-18T20:05:01.637880.
Parameters
----------
f : array
Fock matrix.
t2 : array
T2 amplitudes.
v : array
Electron repulsion integrals.
Returns
-------
t2new : array
Updated T2 residuals.
"""

tmp7 = einsum(t2, (0, 1, 2, 3), v.oovv, (1, 4, 2, 3), (0, 4), optimize=True) * -1
tmp5 = einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 3, 4), (2, 4), optimize=True) * -1
tmp3 = einsum(v.oovv, (0, 1, 2, 3), t2, (4, 1, 5, 3), (4, 0, 5, 2), optimize=True)
tmp9 = v.oooo.transpose((2, 3, 1, 0)).copy() * -2
tmp9 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 5, 2, 3), (5, 4, 1, 0), optimize=True)
t2new = einsum(tmp9, (0, 1, 2, 3), t2, (0, 1, 4, 5), (2, 3, 5, 4), optimize=True) * -0.25
del tmp9
tmp2 = einsum(t2, (0, 1, 2, 3), f.oo, (4, 1), (4, 0, 2, 3), optimize=True)
t2new += tmp2.transpose((1, 0, 3, 2))
t2new += tmp2.transpose((0, 1, 3, 2)) * -1
del tmp2
tmp8 = einsum(t2, (0, 1, 2, 3), tmp7, (4, 1), (0, 4, 2, 3), optimize=True)
del tmp7
t2new += tmp8.transpose((1, 0, 3, 2)) * -0.5
t2new += tmp8.transpose((0, 1, 3, 2)) * 0.5
del tmp8
tmp0 = einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4), optimize=True)
t2new += tmp0.transpose((1, 0, 3, 2)) * -1
t2new += tmp0.transpose((1, 0, 2, 3))
del tmp0
tmp1 = einsum(t2, (0, 1, 2, 3), v.ovov, (4, 3, 1, 5), (0, 4, 2, 5), optimize=True)
t2new += tmp1.transpose((1, 0, 3, 2)) * -1
t2new += tmp1.transpose((1, 0, 2, 3))
t2new += tmp1.transpose((0, 1, 3, 2))
t2new += tmp1 * -1
del tmp1
tmp6 = einsum(tmp5, (0, 1), t2, (2, 3, 4, 1), (2, 3, 4, 0), optimize=True)
del tmp5
t2new += tmp6.transpose((0, 1, 3, 2)) * 0.5
t2new += tmp6 * -0.5
del tmp6
tmp4 = einsum(t2, (0, 1, 2, 3), tmp3, (4, 1, 5, 3), (0, 4, 2, 5), optimize=True)
del tmp3
t2new += tmp4.transpose((0, 1, 3, 2)) * -1
t2new += tmp4
del tmp4
t2new += einsum(t2, (0, 1, 2, 3), v.vvvv, (4, 5, 3, 2), (1, 0, 5, 4), optimize=True) * -0.5
t2new += v.oovv.transpose((1, 0, 3, 2))

return {f"t2new": t2new}

def update_lams(f=None, l2=None, t2=None, v=None, **kwargs):
"""
Code generated by `albert` 0.0.0 on 2024-07-18T20:05:02.761881.
Parameters
----------
f : array
Fock matrix.
l2 : array
L2 amplitudes.
t2 : array
T2 amplitudes.
v : array
Electron repulsion integrals.
Returns
-------
l2new : array
Updated L2 residuals.
"""

tmp13 = einsum(l2, (0, 1, 2, 3), t2, (2, 3, 1, 4), (0, 4), optimize=True) * -1
tmp11 = einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 4, 2), (3, 4), optimize=True) * -1
tmp6 = einsum(t2, (0, 1, 2, 3), v.oovv, (4, 0, 2, 3), (1, 4), optimize=True) * -1
tmp8 = einsum(l2, (0, 1, 2, 3), t2, (3, 4, 0, 1), (2, 4), optimize=True) * -1
tmp2 = einsum(v.oovv, (0, 1, 2, 3), t2, (1, 4, 3, 5), (4, 0, 5, 2), optimize=True)
tmp14 = einsum(v.oovv, (0, 1, 2, 3), tmp13, (4, 3), (0, 1, 4, 2), optimize=True) * -1
del tmp13
tmp12 = einsum(tmp11, (0, 1), l2, (2, 0, 3, 4), (3, 4, 2, 1), optimize=True)
del tmp11
tmp7 = einsum(l2, (0, 1, 2, 3), tmp6, (3, 4), (2, 4, 0, 1), optimize=True)
del tmp6
tmp9 = einsum(v.oovv, (0, 1, 2, 3), tmp8, (4, 1), (4, 0, 2, 3), optimize=True) * -1
del tmp8
tmp3 = v.ovov.transpose((2, 0, 1, 3)).copy() * -1
tmp3 += tmp2
del tmp2
tmp16 = v.oooo.transpose((2, 3, 1, 0)).copy() * -1
tmp16 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 5, 2, 3), (1, 0, 5, 4), optimize=True) * 0.5
l2new = einsum(l2, (0, 1, 2, 3), tmp16, (2, 3, 4, 5), (1, 0, 4, 5), optimize=True) * -0.5
del tmp16
tmp15 = tmp12.copy() * 0.5
del tmp12
tmp15 += tmp14 * 0.5
del tmp14
l2new += tmp15.transpose((3, 2, 1, 0)) * -1
l2new += tmp15.transpose((2, 3, 1, 0))
del tmp15
tmp5 = einsum(l2, (0, 1, 2, 3), f.oo, (4, 3), (4, 2, 0, 1), optimize=True)
l2new += tmp5.transpose((3, 2, 1, 0))
l2new += tmp5.transpose((3, 2, 0, 1)) * -1
del tmp5
tmp0 = einsum(t2, (0, 1, 2, 3), l2, (2, 3, 4, 5), (4, 5, 0, 1), optimize=True)
l2new += einsum(v.oovv, (0, 1, 2, 3), tmp0, (4, 5, 0, 1), (2, 3, 4, 5), optimize=True) * 0.25
del tmp0
tmp1 = einsum(l2, (0, 1, 2, 3), f.vv, (4, 1), (2, 3, 4, 0), optimize=True)
l2new += tmp1.transpose((3, 2, 1, 0)) * -1
l2new += tmp1.transpose((2, 3, 1, 0))
del tmp1
tmp10 = tmp7.transpose((0, 1, 3, 2)).copy() * -0.5
del tmp7
tmp10 += tmp9.transpose((0, 1, 3, 2)) * -0.5
del tmp9
l2new += tmp10.transpose((3, 2, 1, 0)) * -1
l2new += tmp10.transpose((3, 2, 0, 1))
del tmp10
tmp4 = einsum(tmp3, (0, 1, 2, 3), l2, (2, 4, 0, 5), (5, 1, 4, 3), optimize=True)
del tmp3
l2new += tmp4.transpose((3, 2, 1, 0))
l2new += tmp4.transpose((2, 3, 1, 0)) * -1
l2new += tmp4.transpose((3, 2, 0, 1)) * -1
l2new += tmp4.transpose((2, 3, 0, 1))
del tmp4
l2new += einsum(v.vvvv, (0, 1, 2, 3), l2, (3, 2, 4, 5), (1, 0, 5, 4), optimize=True) * -0.5
l2new += v.oovv.transpose((3, 2, 1, 0))

return {f"l2new": l2new}

def make_rdm1_f(l2=None, t2=None, **kwargs):
"""
Code generated by `albert` 0.0.0 on 2024-07-18T20:05:02.857428.
Parameters
----------
l2 : array
L2 amplitudes.
t2 : array
T2 amplitudes.
Returns
-------
rdm1 : array
One-particle reduced density matrix.
"""

rdm1 = Namespace()
delta = Namespace(
oo=np.eye(t2.shape[0]),
vv=np.eye(t2.shape[-1]),
)
rdm1.oo = delta.oo.transpose((1, 0)).copy()
del delta
rdm1.oo += einsum(l2, (0, 1, 2, 3), t2, (4, 3, 0, 1), (4, 2), optimize=True) * -0.5
rdm1.vv = einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 1), (0, 4), optimize=True) * 0.5
rdm1.ov = np.zeros((t2.shape[0], t2.shape[-1]))
rdm1.vo = np.zeros((t2.shape[-1], t2.shape[0]))
rdm1 = np.block([[rdm1.oo, rdm1.ov], [rdm1.vo, rdm1.vv]])

return rdm1

def make_rdm2_f(l2=None, t2=None, **kwargs):
"""
Code generated by `albert` 0.0.0 on 2024-07-18T20:05:03.861067.
Parameters
----------
l2 : array
L2 amplitudes.
t2 : array
T2 amplitudes.
Returns
-------
rdm2 : array
Two-particle reduced density matrix.
"""

rdm2 = Namespace()
delta = Namespace(
oo=np.eye(t2.shape[0]),
vv=np.eye(t2.shape[-1]),
)
tmp4 = einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 0), (1, 4), optimize=True) * -1
rdm2.vovo = einsum(tmp4, (0, 1), delta.oo, (2, 3), (0, 3, 1, 2), optimize=True) * 0.5
rdm2.voov = einsum(tmp4, (0, 1), delta.oo, (2, 3), (0, 3, 2, 1), optimize=True) * -0.5
rdm2.ovvo = einsum(tmp4, (0, 1), delta.oo, (2, 3), (2, 0, 1, 3), optimize=True) * -0.5
rdm2.ovov = einsum(tmp4, (0, 1), delta.oo, (2, 3), (2, 0, 3, 1), optimize=True) * 0.5
tmp2 = einsum(t2, (0, 1, 2, 3), l2, (4, 3, 5, 1), (5, 0, 4, 2), optimize=True)
rdm2.vovo += tmp2.transpose((2, 1, 3, 0)) * -1
rdm2.voov += tmp2.transpose((2, 1, 0, 3))
rdm2.ovvo += tmp2.transpose((1, 2, 3, 0))
rdm2.ovov += tmp2.transpose((1, 2, 0, 3)) * -1
tmp1 = einsum(l2, (0, 1, 2, 3), t2, (4, 3, 0, 1), (2, 4), optimize=True)
rdm2.oooo = einsum(delta.oo, (0, 1), tmp1, (2, 3), (0, 3, 1, 2), optimize=True) * -0.5
rdm2.oooo += einsum(tmp1, (0, 1), delta.oo, (2, 3), (1, 3, 2, 0), optimize=True) * 0.5
rdm2.oooo += einsum(tmp1, (0, 1), delta.oo, (2, 3), (2, 1, 0, 3), optimize=True) * 0.5
rdm2.oooo += einsum(delta.oo, (0, 1), tmp1, (2, 3), (3, 1, 2, 0), optimize=True) * -0.5
tmp5 = einsum(tmp4, (0, 1), t2, (2, 3, 4, 0), (2, 3, 4, 1), optimize=True)
del tmp4
rdm2.oovv = tmp5.transpose((0, 1, 3, 2)).copy() * 0.5
rdm2.oovv += tmp5 * -0.5
del tmp5
tmp0 = einsum(t2, (0, 1, 2, 3), l2, (2, 3, 4, 5), (4, 5, 0, 1), optimize=True)
rdm2.oovv += einsum(t2, (0, 1, 2, 3), tmp0, (0, 1, 4, 5), (5, 4, 3, 2), optimize=True) * 0.25
rdm2.oooo += tmp0.transpose((3, 2, 1, 0)) * 0.5
del tmp0
tmp3 = einsum(t2, (0, 1, 2, 3), tmp2, (1, 4, 3, 5), (4, 0, 5, 2), optimize=True)
del tmp2
rdm2.oovv += tmp3.transpose((0, 1, 3, 2)) * -1
rdm2.oovv += tmp3
del tmp3
tmp6 = einsum(t2, (0, 1, 2, 3), tmp1, (1, 4), (0, 4, 2, 3), optimize=True)
del tmp1
rdm2.oovv += tmp6.transpose((1, 0, 3, 2)) * -0.5
rdm2.oovv += tmp6.transpose((0, 1, 3, 2)) * 0.5
del tmp6
rdm2.oooo += einsum(delta.oo, (0, 1), delta.oo, (2, 3), (3, 1, 2, 0), optimize=True)
rdm2.oooo += einsum(delta.oo, (0, 1), delta.oo, (2, 3), (1, 2, 3, 0), optimize=True) * -1
del delta
rdm2.oovv += t2.transpose((1, 0, 3, 2))
rdm2.vvoo = l2.transpose((1, 0, 3, 2)).copy()
rdm2.vvvv = einsum(t2, (0, 1, 2, 3), l2, (4, 5, 0, 1), (5, 4, 3, 2), optimize=True) * 0.5
rdm2.ooov = np.zeros((t2.shape[0], t2.shape[0], t2.shape[0], t2.shape[-1]))
rdm2.oovo = np.zeros((t2.shape[0], t2.shape[0], t2.shape[-1], t2.shape[0]))
rdm2.ovoo = np.zeros((t2.shape[0], t2.shape[-1], t2.shape[0], t2.shape[0]))
rdm2.vooo = np.zeros((t2.shape[-1], t2.shape[0], t2.shape[0], t2.shape[0]))
rdm2.ovvv = np.zeros((t2.shape[0], t2.shape[-1], t2.shape[-1], t2.shape[-1]))
rdm2.vovv = np.zeros((t2.shape[-1], t2.shape[0], t2.shape[-1], t2.shape[-1]))
rdm2.vvov = np.zeros((t2.shape[-1], t2.shape[-1], t2.shape[0], t2.shape[-1]))
rdm2.vvvo = np.zeros((t2.shape[-1], t2.shape[-1], t2.shape[-1], t2.shape[0]))
rdm2 = pack_2e(rdm2.oooo, rdm2.ooov, rdm2.oovo, rdm2.ovoo, rdm2.vooo, rdm2.oovv, rdm2.ovov, rdm2.ovvo, rdm2.voov, rdm2.vovo, rdm2.vvoo, rdm2.ovvv, rdm2.vovv, rdm2.vvov, rdm2.vvvo, rdm2.vvvv)
rdm2 = rdm2.swapaxes(1, 2)

return rdm2

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