def dump(
driver_result: ElectronicStructureDriverResult,
outpath: str,
orbsym: Optional[List[str]] = None,
isym: int = 1,
) -> None:
"""Convenience method to produce an FCIDump output file.
Args:
outpath: Path to the output file.
driver_result: The ElectronicStructureDriverResult to be dumped. It is assumed that the
nuclear_repulsion_energy contains the inactive core energy in its ElectronicEnergy
property.
orbsym: A list of spatial symmetries of the orbitals.
isym: The spatial symmetry of the wave function.
"""
particle_number = cast(ParticleNumber, driver_result.get_property(ParticleNumber))
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
one_body_integrals = electronic_energy.get_electronic_integral(ElectronicBasis.MO, 1)
two_body_integrals = electronic_energy.get_electronic_integral(ElectronicBasis.MO, 2)
dump(
outpath,
particle_number.num_spin_orbitals // 2,
particle_number.num_alpha + particle_number.num_beta,
one_body_integrals._matrices, # type: ignore
two_body_integrals._matrices[0:3], # type: ignore
electronic_energy.nuclear_repulsion_energy,
ms2=driver_result.molecule.multiplicity - 1,
orbsym=orbsym,
isym=isym,
)
def _populate_driver_result_electronic_energy(
self, driver_result: ElectronicStructureDriverResult) -> None:
# pylint: disable=import-error
from pyquante2 import onee_integrals
from pyquante2.ints.integrals import twoe_integrals
basis_transform = driver_result.get_property(ElectronicBasisTransform)
integrals = onee_integrals(self._bfs, self._mol)
hij = integrals.T + integrals.V
hijkl = twoe_integrals(self._bfs)
one_body_ao = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(hij, None))
two_body_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO,
(hijkl.transform(np.identity(self._nmo)), None, None, None),
)
one_body_mo = one_body_ao.transform_basis(basis_transform)
two_body_mo = two_body_ao.transform_basis(basis_transform)
electronic_energy = ElectronicEnergy(
[one_body_ao, two_body_ao, one_body_mo, two_body_mo],
nuclear_repulsion_energy=self._mol.nuclear_repulsion(),
reference_energy=self._calc.energy,
)
if hasattr(self._calc, "orbe"):
orbs_energy = self._calc.orbe
orbs_energy_b = None
else:
orbs_energy = self._calc.orbea
orbs_energy_b = self._calc.orbeb
orbital_energies = ((orbs_energy, orbs_energy_b)
if orbs_energy_b is not None else orbs_energy)
electronic_energy.orbital_energies = np.asarray(orbital_energies)
electronic_energy.kinetic = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (integrals.T, None))
electronic_energy.overlap = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (integrals.S, None))
driver_result.add_property(electronic_energy)
def _populate_driver_result_electronic_dipole_moment(
self, driver_result: ElectronicStructureDriverResult) -> None:
basis_transform = driver_result.get_property(ElectronicBasisTransform)
self._mol.set_common_orig((0, 0, 0))
ao_dip = self._mol.intor_symmetric("int1e_r", comp=3)
d_m = self._calc.make_rdm1(self._calc.mo_coeff, self._calc.mo_occ)
if not (isinstance(d_m, np.ndarray) and d_m.ndim == 2):
d_m = d_m[0] + d_m[1]
elec_dip = np.negative(np.einsum("xij,ji->x", ao_dip, d_m).real)
elec_dip = np.round(elec_dip, decimals=8)
nucl_dip = np.einsum("i,ix->x", self._mol.atom_charges(),
self._mol.atom_coords())
nucl_dip = np.round(nucl_dip, decimals=8)
logger.info("HF Electronic dipole moment: %s", elec_dip)
logger.info("Nuclear dipole moment: %s", nucl_dip)
logger.info("Total dipole moment: %s", nucl_dip + elec_dip)
x_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(ao_dip[0], None))
y_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(ao_dip[1], None))
z_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(ao_dip[2], None))
x_dipole = DipoleMoment(
"x", [x_dip_ints,
x_dip_ints.transform_basis(basis_transform)])
y_dipole = DipoleMoment(
"y", [y_dip_ints,
y_dip_ints.transform_basis(basis_transform)])
z_dipole = DipoleMoment(
"z", [z_dip_ints,
z_dip_ints.transform_basis(basis_transform)])
driver_result.add_property(
ElectronicDipoleMoment(
[x_dipole, y_dipole, z_dipole],
nuclear_dipole_moment=nucl_dip,
reverse_dipole_sign=True,
))
def _populate_driver_result_electronic_energy(
self, driver_result: ElectronicStructureDriverResult) -> None:
# pylint: disable=import-error
from pyscf import gto
basis_transform = driver_result.get_property(ElectronicBasisTransform)
one_body_ao = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._calc.get_hcore(), None),
)
two_body_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._mol.intor("int2e", aosym=1), None, None, None),
)
one_body_mo = one_body_ao.transform_basis(basis_transform)
two_body_mo = two_body_ao.transform_basis(basis_transform)
electronic_energy = ElectronicEnergy(
[one_body_ao, two_body_ao, one_body_mo, two_body_mo],
nuclear_repulsion_energy=gto.mole.energy_nuc(self._mol),
reference_energy=self._calc.e_tot,
)
electronic_energy.kinetic = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._mol.intor_symmetric("int1e_kin"), None),
)
electronic_energy.overlap = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._calc.get_ovlp(), None),
)
orbs_energy, orbs_energy_b = self._extract_mo_data("mo_energy")
orbital_energies = ((orbs_energy, orbs_energy_b)
if orbs_energy_b is not None else orbs_energy)
electronic_energy.orbital_energies = np.asarray(orbital_energies)
driver_result.add_property(electronic_energy)