def form_operators(self) -> None:
if self.program == Program.PySCF:
from pyresponse.pyscf import integrals
integral_generator = integrals.IntegralsPyscf(self.program_obj)
elif self.program == Program.Psi4:
from pyresponse.psi4 import integrals
integral_generator = integrals.IntegralsPsi4(self.program_obj)
else:
raise RuntimeError
operator_angmom = Operator(
label="angmom", is_imaginary=True, is_spin_dependent=False, triplet=False
)
operator_angmom.ao_integrals = integral_generator.integrals(integrals.ANGMOM_COMMON_GAUGE)
self.driver.add_operator(operator_angmom)
operator_diplen = Operator(
label="dipole", is_imaginary=False, is_spin_dependent=False, triplet=False
)
operator_diplen.ao_integrals = integral_generator.integrals(integrals.DIPOLE)
self.driver.add_operator(operator_diplen)
if self.do_dipvel:
operator_dipvel = Operator(
label="dipvel", is_imaginary=True, is_spin_dependent=False, triplet=False
)
operator_dipvel.ao_integrals = integral_generator.integrals(integrals.DIPVEL)
self.driver.add_operator(operator_dipvel)
def form_operators(self) -> None:
if self.program == Program.PySCF:
from pyresponse.pyscf import integrals
integral_generator = integrals.IntegralsPyscf(self.program_obj)
elif self.program == Program.Psi4:
from pyresponse.psi4 import integrals
integral_generator = integrals.IntegralsPsi4(self.program_obj)
else:
raise RuntimeError
if self.use_giao:
integrals_angmom_ao = integral_generator.integrals(
integrals.ANGMOM_GIAO)
else:
integrals_angmom_ao = integral_generator.integrals(
integrals.ANGMOM_COMMON_GAUGE)
operator_angmom = Operator(label="angmom",
is_imaginary=True,
is_spin_dependent=False,
triplet=False)
operator_angmom.ao_integrals = integrals_angmom_ao
self.driver.add_operator(operator_angmom)
def test_integrals_pyscf():
mol = molecules.molecule_water_sto3g()
mol.build()
integral_generator = integrals.IntegralsPyscf(mol)
np.testing.assert_equal(mol.intor("cint1e_r_sph", comp=3),
integral_generator.integrals(integrals.DIPOLE))
np.testing.assert_equal(
mol.intor("cint1e_cg_irxp_sph", comp=3),
integral_generator.integrals(integrals.ANGMOM_COMMON_GAUGE),
)
def form_operators(self) -> None:
if self.program == Program.PySCF:
from pyresponse.pyscf import integrals
integral_generator = integrals.IntegralsPyscf(self.program_obj)
elif self.program == Program.Psi4:
from pyresponse.psi4 import integrals
integral_generator = integrals.IntegralsPsi4(self.program_obj)
else:
raise RuntimeError
# angular momentum
operator_angmom = Operator(label="angmom",
is_imaginary=True,
is_spin_dependent=False,
triplet=False)
self.program_obj.set_common_orig(self.gauge_origin)
operator_angmom.ao_integrals = integral_generator.integrals(
integrals.ANGMOM_COMMON_GAUGE)
self.driver.add_operator(operator_angmom)
# spin-orbit (1-electron, exact nuclear charges)
operator_spinorb = Operator(label="spinorb",
is_imaginary=True,
is_spin_dependent=False,
triplet=False)
integrals_spinorb_ao = 0
for atm_id in range(self.program_obj.natm):
self.program_obj.set_rinv_orig(self.program_obj.atom_coord(atm_id))
chg = self.program_obj.atom_charge(atm_id)
integrals_spinorb_ao += chg * integral_generator.integrals(
integrals.SO_SPHER_1e)
operator_spinorb.ao_integrals = integrals_spinorb_ao
self.driver.add_operator(operator_spinorb)
# spin-orbit (1-electron, effective nuclear charges)
operator_spinorb_eff = Operator(label="spinorb_eff",
is_imaginary=True,
is_spin_dependent=False,
triplet=False)
integrals_spinorb_eff_ao = 0
for atm_id in range(self.program_obj.natm):
self.program_obj.set_rinv_orig(self.program_obj.atom_coord(atm_id))
# chg = self.program_obj.atom_effective_charge[atm_id]
chg = 0
integrals_spinorb_eff_ao += chg * integral_generator.integrals(
integrals.SO_SPHER_1e)
operator_spinorb_eff.ao_integrals = integrals_spinorb_eff_ao
self.driver.add_operator(operator_spinorb_eff)
def form_operators(self):
if self.program == Program.PySCF:
from pyresponse.pyscf import integrals
integral_generator = integrals.IntegralsPyscf(self.program_obj)
elif self.program == Program.Psi4:
from pyresponse.psi4 import integrals
integral_generator = integrals.IntegralsPsi4(self.program_obj)
else:
raise RuntimeError
operator_diplen = Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False,
triplet=False)
operator_diplen.ao_integrals = integral_generator.integrals(
integrals.DIPOLE)
self.driver.add_operator(operator_diplen)