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SymUCCSD.py
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SymUCCSD.py
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import itertools
import copy
import numpy
from mindquantum.core.parameterresolver import ParameterResolver
def uccsd_singlet_generator(n_virtual, n_occupied, irrep_id, mo_occ, anti_hermitian=True):
from mindquantum.core.operators import (
FermionOperator,
)
from mindquantum.core.operators.utils import down_index, up_index
# Initialize operator
generator = FermionOperator()
# Generate excitations
spin_index_functions = [up_index, down_index]
# 计算基态分子整体的不可约表示
mol_sym_id = 0
in_mo_occ = mo_occ.astype(int)
for i in range(len(in_mo_occ)):
for j in range(in_mo_occ[i]):
mol_sym_id = mol_sym_id ^ irrep_id[i]
# Generate all spin-conserving single and double excitations derived from one spatial occupied-virtual pair
for i, (p, q) in enumerate(itertools.product(range(n_virtual), range(n_occupied))):
# Get indices of spatial orbitals
virtual_spatial = n_occupied + p
occupied_spatial = q
# 计算单激发轨道的不可约表示
temp_mo_occ = copy.deepcopy(in_mo_occ)
temp_mo_occ[occupied_spatial] -= 1
temp_mo_occ[virtual_spatial] += 1
temp_mol_sym_id = 0
flag_singles = False
for m in range(len(temp_mo_occ)):
for j in range(temp_mo_occ[m]):
temp_mol_sym_id = temp_mol_sym_id ^irrep_id[m]
if(temp_mol_sym_id == mol_sym_id):
flag_singles = True
# 计算双激发轨道的不可约表示
temp_mo_occ = copy.deepcopy(in_mo_occ)
temp_mo_occ[occupied_spatial] -= 2
temp_mo_occ[virtual_spatial] += 2
temp_mol_sym_id = 0
flag_doubles = False
for m in range(len(temp_mo_occ)):
for j in range(temp_mo_occ[m]):
temp_mol_sym_id = temp_mol_sym_id ^irrep_id[m]
if(temp_mol_sym_id == mol_sym_id):
flag_doubles = True
for spin in range(2):
# Get the functions which map a spatial orbital index to a
# spin orbital index
this_index = spin_index_functions[spin]
other_index = spin_index_functions[1 - spin]
# Get indices of spin orbitals
virtual_this = this_index(virtual_spatial)
virtual_other = other_index(virtual_spatial)
occupied_this = this_index(occupied_spatial)
occupied_other = other_index(occupied_spatial)
# Generate single excitations
if flag_singles:
coeff = ParameterResolver({f's_{i}': 1})
generator += FermionOperator(((virtual_this, 1), (occupied_this, 0)), coeff)
if anti_hermitian:
generator += FermionOperator(((occupied_this, 1), (virtual_this, 0)), -1 * coeff)
# Generate double excitation
if flag_doubles:
coeff = ParameterResolver({f'd1_{i}': 1})
generator += FermionOperator(
((virtual_this, 1), (occupied_this, 0), (virtual_other, 1), (occupied_other, 0)), coeff
)
if anti_hermitian:
generator += FermionOperator(
((occupied_other, 1), (virtual_other, 0), (occupied_this, 1), (virtual_this, 0)), -1 * coeff
)
# Generate all spin-conserving double excitations derived from two spatial occupied-virtual pairs
for i, ((p, q), (r, s)) in enumerate(
itertools.combinations(itertools.product(range(n_virtual), range(n_occupied)), 2)
):
# Get indices of spatial orbitals
virtual_spatial_1 = n_occupied + p
occupied_spatial_1 = q
virtual_spatial_2 = n_occupied + r
occupied_spatial_2 = s
# 计算双激发轨道的不可约表示
temp_mo_occ = copy.deepcopy(in_mo_occ)
temp_mo_occ[occupied_spatial_1] -= 1
temp_mo_occ[occupied_spatial_2] -= 1
temp_mo_occ[virtual_spatial_1] += 1
temp_mo_occ[virtual_spatial_2] += 1
temp_mol_sym_id = 0
for m in range(len(temp_mo_occ)):
for j in range(temp_mo_occ[m]):
temp_mol_sym_id = temp_mol_sym_id ^irrep_id[m]
if(temp_mol_sym_id != mol_sym_id):
continue
# Generate double excitations
coeff = ParameterResolver({f'd2_{i}': 1})
for (spin_a, spin_b) in itertools.product(range(2), repeat=2):
# Get the functions which map a spatial orbital index to a
# spin orbital index
index_a = spin_index_functions[spin_a]
index_b = spin_index_functions[spin_b]
# Get indices of spin orbitals
virtual_1_a = index_a(virtual_spatial_1)
occupied_1_a = index_a(occupied_spatial_1)
virtual_2_b = index_b(virtual_spatial_2)
occupied_2_b = index_b(occupied_spatial_2)
if virtual_1_a == virtual_2_b or occupied_1_a == occupied_2_b:
continue
generator += FermionOperator(
((virtual_1_a, 1), (occupied_1_a, 0), (virtual_2_b, 1), (occupied_2_b, 0)), coeff
)
if anti_hermitian:
generator += FermionOperator(
((occupied_2_b, 1), (virtual_2_b, 0), (occupied_1_a, 1), (virtual_1_a, 0)), -1 * coeff
)
return generator