quri_parts.chem.mol.non_relativistic_models module#

class quri_parts.chem.mol.non_relativistic_models.AO1eIntArray(ao1eint_array: ndarray[Any, dtype[complex128]])#

Bases: AO1eInt

property array: ndarray[Any, dtype[complex128]]#

Returns the ao 1-electron integrals in physicist’s notation.

to_spatial_mo1int(mo_coeff: ndarray[Any, dtype[complex128]]) SpatialMO1eIntArray#

Returns the spatial mo 1-electron integrals in physicist’s notation.

to_mo1int(mo_coeff: ndarray[Any, dtype[complex128]]) SpinMO1eInt#

Returns the spin mo 1-electron integrals in physicist’s notation.

class quri_parts.chem.mol.non_relativistic_models.AO2eIntArray(ao2eint_array: ndarray[Any, dtype[complex128]])#

Bases: AO2eInt

property array: ndarray[Any, dtype[complex128]]#

Returns the ao 2-electron integrals in physicist’s convention.

to_spatial_mo2int(mo_coeff: ndarray[Any, dtype[complex128]]) SpatialMO2eIntArray#

Returns the spatial mo 2-electron integrals in physicist’s convention.

to_mo2int(mo_coeff: ndarray[Any, dtype[complex128]]) SpinMO2eInt#

Returns the spin mo 2-electron integrals in physicist’s convention.

class quri_parts.chem.mol.non_relativistic_models.AOeIntArraySet(constant: float, ao_1e_int: quri_parts.chem.mol.non_relativistic_models.AO1eIntArray, ao_2e_int: quri_parts.chem.mol.non_relativistic_models.AO2eIntArray)#

Bases: AOeIntSet

constant: float#

constant.

ao_1e_int: AO1eIntArray#

atomic orbital one-electron integral AO1eInt.

ao_2e_int: AO2eIntArray#

atomic orbital two-electron integral AO2eInt.

to_full_space_mo_int(mo: MolecularOrbitals) SpinMOeIntSet#

Computes the full space spin mo integrals.

to_full_space_spatial_mo_int(mo: MolecularOrbitals) SpatialMOeIntSet#

Computes the full space spatial mo integrals.

to_active_space_mo_int(active_space_mo: ActiveSpaceMolecularOrbitals) SpinMOeIntSet#

Computes the active space spin mo integrals.

Note: Does not provide speed advantage compared to PySCFAOeIntSet as it takes additional time to convert ao_eint to mo_eint. Performance penalty grows when the full space mo integral is large.

to_active_space_spatial_mo_int(active_space_mo: ActiveSpaceMolecularOrbitals) SpatialMOeIntSet#

Computes the active space spatial mo integrals.

Note: Does not provide speed advantage compared to PySCFAOeIntSet as it takes additional time to convert ao_eint to mo_eint. Performance penalty grows when the full space mo integral is large.

quri_parts.chem.mol.non_relativistic_models.get_effective_active_space_core_energy(core_energy: float, mo_1e_int: ndarray[Any, dtype[complex128]], mo_2e_int: ndarray[Any, dtype[complex128]], core_spatial_orb_idx: Sequence[int]) float#

Compute the effective active space core energy for a given active space configuration.

Parameters:
  • core_energy – The full space core erengy.

  • mo_1e_int – The full space spatial mo 1-electron integral.

  • mo_2e_int – The full space spatial mo 2-electron integral.

  • core_spatial_orb_idx – The core spatial orbital indices.

quri_parts.chem.mol.non_relativistic_models.get_effective_active_space_1e_integrals(mo_1e_int: ndarray[Any, dtype[complex128]], mo_2e_int: ndarray[Any, dtype[complex128]], core_spatial_orb_idx: Sequence[int], active_spatial_orb_idx: Sequence[int]) ndarray[Any, dtype[complex128]]#

Compute the effective active space 1-electron spatial integral for a given active space configuration.

Parameters:
  • mo_1e_int – The orginal space spatial mo 1-electron integral.

  • mo_2e_int – The orginal space spatial mo 2-electron integral.

  • core_spatial_orb_idx – The core spatial orbital indices.

quri_parts.chem.mol.non_relativistic_models.get_effective_active_space_2e_integrals(mo_2e_int: ndarray[Any, dtype[complex128]], active_spatial_orb_idx: Sequence[int]) ndarray[Any, dtype[complex128]]#

Compute the effective active space 2-electron spatial integral for a given active space configuration.

Parameters:
  • mo_1e_int – The orginal space spatial mo 1-electron integral.

  • mo_2e_int – The orginal space spatial mo 2-electron integral.

  • core_spatial_orb_idx – The core spatial orbital indices.

quri_parts.chem.mol.non_relativistic_models.spatial_mo_1e_int_to_spin_mo_1e_int(n_spin_orb: int, spatial_1e_integrals: ndarray[Any, dtype[complex128]]) ndarray[Any, dtype[complex128]]#

Convert spatial mo 1e electron integrals to spin mo 1e electron integrals.

quri_parts.chem.mol.non_relativistic_models.spatial_mo_2e_int_to_spin_mo_2e_int(n_spin_orb: int, spatial_2e_integrals: ndarray[Any, dtype[complex128]]) ndarray[Any, dtype[complex128]]#

Convert spatial mo 2e electron integrals to spin mo 2e electron integrals.

quri_parts.chem.mol.non_relativistic_models.to_spin_orbital_integrals(n_spin_orb: int, spatial_1e_integrals: ndarray[Any, dtype[complex128]], spatial_2e_integrals: ndarray[Any, dtype[complex128]]) tuple[ndarray[Any, dtype[complex128]], ndarray[Any, dtype[complex128]]]#

Convert spatial orbital electron integrals to spin orbital electron integrals.

quri_parts.chem.mol.non_relativistic_models.spatial_mo_eint_set_to_spin_mo_eint_set(spatial_mo_eint_set: SpatialMOeIntSet) SpinMOeIntSet#

Compute the spin space mo_eint_set from spatial mo_eint_set.

quri_parts.chem.mol.non_relativistic_models.get_active_space_spatial_integrals_from_mo_eint(active_space_mo: ActiveSpaceMolecularOrbitals, electron_mo_ints: SpatialMOeIntSet) SpatialMOeIntSet#

Compute the active space effective core energy and all the spin space electron integrals in the physicist’s convention.

Note: This function yields the active space electron integral faster than pyscf_get_active_space_integrals function in the quri_parts.pyscf package, as it stores the mo electron integrals on memory for computations.

quri_parts.chem.mol.non_relativistic_models.get_active_space_spin_integrals_from_mo_eint(active_space_mo: ActiveSpaceMolecularOrbitals, electron_mo_ints: SpatialMOeIntSet) SpinMOeIntSet#

Compute the active space spin electron integrals from mo electron integrals.

quri_parts.chem.mol.non_relativistic_models.get_active_space_spatial_integrals_from_ao_eint(active_space_mo: ActiveSpaceMolecularOrbitals, electron_ao_ints: AOeIntArraySet) SpatialMOeIntSet#

Compute the active space spatial electron integrals from ao electron integrals.

quri_parts.chem.mol.non_relativistic_models.get_active_space_spin_integrals_from_ao_eint(active_space_mo: ActiveSpaceMolecularOrbitals, electron_ao_ints: AOeIntArraySet) SpinMOeIntSet#

Compute the active space spin electron integrals from ao electron integrals.