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Merge pull request #19 from BoothGroup/active_space
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Active space approaches
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@obackhouse
obackhouse committed Jul 5, 2023
2 parents 7bab745 + 64474fb commit 3e10b37
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Showing 23 changed files with 11,134 additions and 835 deletions.
1 change: 1 addition & 0 deletions FEATURES.md
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Expand Up @@ -16,6 +16,7 @@ The following table summarises the available methods and routines for the ansatz
| CCSDT | RUG | RUG | RUG | | | | RUG | RUG | - |
| CCSDTQ | g | g | | | | | | | - |
| CCSD(T) | RuG | RuG | | | | | | | - |
| CCSDt' | RUG | RUG | | | | | | | - |
| CC2 | RUG | RUG | RUG | | | | RUG | RUG | - |
| CC3 | RUG | RUG | | | | | | | - |
| QCISD | RUG | RUG | | | | | | | - |
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220 changes: 118 additions & 102 deletions ebcc/ansatz.py
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Expand Up @@ -18,6 +18,7 @@
"CC2": ("CC2", "", 0, 0),
"CC3": ("CC3", "", 0, 0),
"QCISD": ("QCISD", "", 0, 0),
"CCSDt'": ("CCSDt'", "", 0, 0),
"CCSD-S-1-1": ("CCSD", "S", 1, 1),
"CCSD-SD-1-1": ("CCSD", "SD", 1, 1),
"CCSD-SD-1-2": ("CCSD", "SD", 1, 2),
Expand All @@ -37,6 +38,7 @@ def name_to_identifier(name):
iden = name.replace("(", "x").replace(")", "x")
iden = iden.replace("[", "y").replace("]", "y")
iden = iden.replace("-", "_")
iden = iden.replace("'", "p")

return iden

Expand All @@ -55,6 +57,7 @@ def identifity_to_name(iden):
name = name.replace("x", "(", 1).replace("x", ")", 1)
while "y" in name:
name = name.replace("y", "(", 1).replace("y", ")", 1)
name = name.replace("p", "'")

return name

Expand Down Expand Up @@ -173,124 +176,137 @@ def is_one_shot(self):
for ansatz in (self.fermion_ansatz, self.boson_ansatz)
)

@property
def correlated_cluster_ranks(self):
"""Get a list of cluster operator rank numbers for each of
the fermionic, bosonic, and coupling ansatzes, for the
correlated space (see space.py).
def fermionic_cluster_ranks(self, spin_type="G"):
"""Get a list of cluster operator ranks for the fermionic
space.
Returns
-------
ranks : tuple of tuple of int
Cluster operator ranks for the fermionic, bosonic, and
coupling ansatzes, for the correlated space.
ranks : list of tuples
List of cluster operator ranks, each element is a tuple
containing the name, the slices and the rank.
"""

ranks = []
if not self.fermion_ansatz:
return ranks

notations = {
"S": [1],
"D": [2],
"T": [3],
"Q": [4],
"2": [1, 2],
"3": [1, 2, 3],
"4": [1, 2, 3, 4],
"S": [("t1", "ov", 1)],
"D": [("t2", "oovv", 2)],
"T": [("t3", "ooovvv", 3)],
"t'": [("t3", "OOOVVV", 3)],
}

for i, op in enumerate([self.fermion_ansatz, self.boson_ansatz]):
# Remove any perturbative corrections
while "(" in op:
start = op.index("(")
end = op.index(")")
op = op[:start]
if (end + 1) < len(op):
op += op[end + 1 :]

# Check in order of longest -> shortest string in case
# one method name starts with a substring equal to the
# name of another method
if i == 0:
for method_type in sorted(METHOD_TYPES, key=len)[::-1]:
if op.startswith(method_type):
op = op.lstrip(method_type)
break

# If it's Moller-Plesset perturbation theory, we only
# need to initialise second-order amplitudes
if method_type == "MP":
op = "D"

# Remove any lower case characters, as these correspond
# to active space
op = "".join([char for char in op if char.isupper() or char.isnumeric()])

# Determine the ranks
ranks_entry = set()
for char in op:
for rank in notations[char]:
ranks_entry.add(rank)
ranks.append(tuple(sorted(list(ranks_entry))))

# Get the coupling ranks
for op in [self.fermion_coupling_rank, self.boson_coupling_rank]:
ranks.append(tuple(range(1, op + 1)))

return tuple(ranks)

@property
def active_cluster_ranks(self):
"""Get a list of cluster operator rank numbers for each of
the fermionic, bosonic, and coupling ansatzes, for the
active space (see space.py).
if spin_type == "R":
notations["Q"] = [("t4a", "oooovvvv", 4), ("t4b", "oooovvvv", 4)]
else:
notations["Q"] = [("t4", "oooovvvv", 4)]
notations["2"] = notations["S"] + notations["D"]
notations["3"] = notations["2"] + notations["T"]
notations["4"] = notations["3"] + notations["Q"]

# Remove any perturbative corrections
op = self.fermion_ansatz
while "(" in op:
start = op.index("(")
end = op.index(")")
op = op[:start]
if (end + 1) < len(op):
op += op[end + 1 :]

# Check in order of longest to shortest string in case one
# method name starts with a substring equal to the name of
# another method
for method_type in sorted(METHOD_TYPES, key=len)[::-1]:
if op.startswith(method_type):
op = op.lstrip(method_type)
break

# If it's MP we only ever need to initialise second-order
# amplitudes
if method_type == "MP":
op = "D"

# Determine the ranks
for key in sorted(notations.keys(), key=len)[::-1]:
if key in op:
ranks += notations[key]
op = op.replace(key, "")

# Check there are no duplicates
if len(ranks) != len(set(ranks)):
raise util.ModelNotImplemented("Duplicate ranks in %s" % self.fermion_ansatz)

# Sort the ranks by the cluster operator dimension
ranks = sorted(ranks, key=lambda x: x[2])

return ranks

def bosonic_cluster_ranks(self, spin_type="G"):
"""Get a list of cluster operator ranks for the bosonic
space.
Returns
-------
ranks : tuple of tuple of int
Cluster operator ranks for the fermionic, bosonic, and
coupling ansatzes, for the active space.
ranks : list of tuples
List of cluster operator ranks, each element is a tuple
containing the name, the slices and the rank.
"""

ranks = []
if not self.boson_ansatz:
return ranks

notations = {
"s": [1],
"d": [2],
"t": [3],
"q": [4],
"S": [("s1", "b", 1)],
"D": [("s2", "bb", 2)],
"T": [("s3", "bbb", 3)],
}
notations["2"] = notations["S"] + notations["D"]
notations["3"] = notations["2"] + notations["T"]

# Remove any perturbative corrections
op = self.boson_ansatz
while "(" in op:
start = op.index("(")
end = op.index(")")
op = op[:start]
if (end + 1) < len(op):
op += op[end + 1 :]

# Determine the ranks
for key in sorted(notations.keys(), key=len)[::-1]:
if key in op:
ranks += notations[key]
op = op.replace(key, "")

# Check there are no duplicates
if len(ranks) != len(set(ranks)):
raise util.ModelNotImplemented("Duplicate ranks in %s" % self.boson_ansatz)

# Sort the ranks by the cluster operator dimension
ranks = sorted(ranks, key=lambda x: x[2])

return ranks

def coupling_cluster_ranks(self, spin_type="G"):
"""Get a list of cluster operator ranks for the coupling
between fermionic and bosonic spaces.
Returns
-------
ranks : list of tuple
List of cluster operator ranks, each element is a tuple
containing the name, slice, fermionic rank and bosonic
rank.
"""

ranks = []

for fermion_rank in range(1, self.fermion_coupling_rank + 1):
for boson_rank in range(1, self.boson_coupling_rank + 1):
name = f"u{fermion_rank}{boson_rank}"
key = "b" * boson_rank + "o" * fermion_rank + "v" * fermion_rank
ranks.append((name, key, fermion_rank, boson_rank))

for i, op in enumerate([self.fermion_ansatz, self.boson_ansatz]):
# Remove any perturbative corrections
while "(" in op:
start = op.index("(")
end = op.index(")")
op = op[:start]
if (end + 1) < len(op):
op += op[end + 1 :]

# Check in order of longest -> shortest string in case
# one method name starts with a substring equal to the
# name of another method
if i == 0:
for method_type in sorted(METHOD_TYPES, key=len)[::-1]:
if op.startswith(method_type):
op = op.lstrip(method_type)
break

# Remove any lower case characters, as these correspond
# to active space
op = "".join([char for char in op if char.islower()])

# Determine the ranks
ranks_entry = set()
for char in op:
for rank in notations[char]:
ranks_entry.add(rank)
ranks.append(tuple(sorted(list(ranks_entry))))

# Get the coupling ranks
# FIXME how to handle? if it's ever supported
ranks.append(tuple())

return tuple(ranks)
return ranks
24 changes: 14 additions & 10 deletions ebcc/brueckner.py
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Expand Up @@ -130,21 +130,21 @@ def transform_amplitudes(self, u, amplitudes=None):
ca = u[nocc:, nocc:]

# Transform T amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[0]:
args = [self.cc.amplitudes["t%d" % n], tuple(range(n * 2))]
for name, key, n in self.cc.ansatz.fermionic_cluster_ranks(spin_type=self.spin_type):
args = [self.cc.amplitudes[name], tuple(range(n * 2))]
for i in range(n):
args += [ci, (i, i + n * 2)]
for i in range(n):
args += [ca, (i + n, i + n * 3)]
args += [tuple(range(n * 2, n * 4))]
self.cc.amplitudes["t%d" % n] = util.einsum(*args)
self.cc.amplitudes[name] = util.einsum(*args)

# Transform S amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[1]:
for name, key, n in self.cc.ansatz.bosonic_cluster_ranks(spin_type=self.spin_type):
raise util.ModelNotImplemented # TODO

# Transform U amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[2]:
for name, key, nf, nb in self.cc.ansatz.coupling_cluster_ranks(spin_type=self.spin_type):
raise util.ModelNotImplemented # TODO

return self.cc.amplitudes
Expand Down Expand Up @@ -264,6 +264,10 @@ def kernel(self):

return self.cc.e_corr

@property
def spin_type(self):
return self.cc.spin_type


@util.inherit_docstrings
class BruecknerUEBCC(BruecknerREBCC):
Expand Down Expand Up @@ -335,22 +339,22 @@ def transform_amplitudes(self, u, amplitudes=None):
ca = {"a": u[0][nocc[0] :, nocc[0] :], "b": u[1][nocc[1] :, nocc[1] :]}

# Transform T amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[0]:
for name, key, n in self.cc.ansatz.fermionic_cluster_ranks(spin_type=self.spin_type):
for comb in util.generate_spin_combinations(n, unique=True):
args = [getattr(self.cc.amplitudes["t%d" % n], comb), tuple(range(n * 2))]
args = [getattr(self.cc.amplitudes[name], comb), tuple(range(n * 2))]
for i in range(n):
args += [ci[comb[i]], (i, i + n * 2)]
for i in range(n):
args += [ca[comb[i + n]], (i + n, i + n * 3)]
args += [tuple(range(n * 2, n * 4))]
setattr(self.cc.amplitudes["t%d" % n], comb, util.einsum(*args))
setattr(self.cc.amplitudes[name], comb, util.einsum(*args))

# Transform S amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[1]:
for name, key, n in self.cc.ansatz.bosonic_cluster_ranks(spin_type=self.spin_type):
raise util.ModelNotImplemented # TODO

# Transform U amplitudes:
for n in self.cc.ansatz.correlated_cluster_ranks[2]:
for name, key, nf, nb in self.cc.ansatz.coupling_cluster_ranks(spin_type=self.spin_type):
raise util.ModelNotImplemented # TODO

return self.cc.amplitudes
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