quri_parts.pyscf.mol package#

class quri_parts.pyscf.mol.PySCFMolecularOrbitals(mol: Mole, mo_coeff: npt.NDArray[np.complex128])#

Bases: MolecularOrbitals

PySCFMolecularOrbitals represents a data of the molecule which consists of the PySCF Mole object Mole and the molecular orbital coefficients.

Parameters:

mol – Mole the PySCF Mole object for the molecule.
mo_coeff – molecular orbital coefficients.

property mol: Mole#: Returns Mole the PySCF Mole object of the molecule.

property spin: int#: Returns the total spin of the electrons.

property n_electron: int#: Returns a number of electrons.

property n_spatial_orb: int#: Returns the number of spatial orbitals.

property mo_coeff: npt.NDArray[np.complex128]#: Returns molecular orbital coefficients.

quri_parts.pyscf.mol.get_nuc_energy(mo: PySCFMolecularOrbitals) → float#

Returns a nuclear repulsion energy of a given molecule.

Parameters:: mo – PySCFMolecularOrbitals of the molecule.

class quri_parts.pyscf.mol.PySCFAOeIntSet(mol: pyscf.gto.mole.Mole, constant: float, ao_1e_int: quri_parts.pyscf.mol.non_relativistic.PySCFAO1eInt, ao_2e_int: quri_parts.pyscf.mol.non_relativistic.PySCFAO2eInt)#

Bases: AOeIntSet

mol: Mole#

constant: float#: constant.

ao_1e_int: PySCFAO1eInt#: atomic orbital one-electron integral AO1eInt.

ao_2e_int: PySCFAO2eInt#: atomic orbital two-electron integral AO2eInt.

to_full_space_mo_int(mo: MolecularOrbitals) → SpinMOeIntSet#: Returns the full space spin electon integrals.

to_full_space_spatial_mo_int(mo: MolecularOrbitals) → SpatialMOeIntSet#: Returns the full space spatial electon integrals.

to_active_space_mo_int(active_space_mo: ActiveSpaceMolecularOrbitals) → SpinMOeIntSet#: Returns the full space spin electon integrals.

to_active_space_spatial_mo_int(active_space_mo: ActiveSpaceMolecularOrbitals) → SpatialMOeIntSet#: Returns the full space spatial electon integrals.

class quri_parts.pyscf.mol.PySCFAO1eInt(mol: Mole)#

Bases: AO1eInt

property array: ndarray[Any, dtype[complex128]]#: Computes the ao 1-electron integrals with pyscf.

to_spatial_mo1int(mo_coeff: ndarray[Any, dtype[complex128]]) → SpatialMO1eInt#: Returns the corresponding spatial mo 1e integrals.

to_mo1int(mo_coeff: ndarray[Any, dtype[complex128]]) → SpinMO1eInt#: Returns the corresponding spin mo 1e integrals.

class quri_parts.pyscf.mol.PySCFAO2eInt(mol: Mole)#

Bases: AO2eInt

property array: ndarray[Any, dtype[complex128]]#: Computes the ao 2-electron integrals in a memory effecient way, and returns the array in physicist’s notation.

to_spatial_mo2int(mo_coeff: ndarray[Any, dtype[complex128]]) → SpatialMO2eInt#: Returns the corresponding spatial mo 2e integrals.

to_mo2int(mo_coeff: ndarray[Any, dtype[complex128]]) → SpinMO2eInt#: Returns the corresponding spin mo 2e integrals.

class quri_parts.pyscf.mol.PySCFSpatialMO1eInt(mol: Mole, mo_coeff: ndarray[Any, dtype[complex128]])#

Bases: SpatialMO1eInt

property array: ndarray[Any, dtype[complex128]]#: Computes the mo 1-electron integrals and returns the array in physicist’s notation.

class quri_parts.pyscf.mol.PySCFSpatialMO2eInt(mol: Mole, mo_coeff: ndarray[Any, dtype[complex128]])#

Bases: SpatialMO2eInt

property array: ndarray[Any, dtype[complex128]]#: Computes the mo 2-electron integrals in a memory effecient way, and returns the array in physicist’s notation.

class quri_parts.pyscf.mol.PySCFSpinMO1eInt(mol: Mole, mo_coeff: ndarray[Any, dtype[complex128]])#

Bases: SpinMO1eInt

property array: ndarray[Any, dtype[complex128]]#: Returns integral as numpy ndarray.

class quri_parts.pyscf.mol.PySCFSpinMO2eInt(mol: Mole, mo_coeff: ndarray[Any, dtype[complex128]])#

Bases: SpinMO2eInt

property array: ndarray[Any, dtype[complex128]]#: Returns integral as numpy ndarray.

quri_parts.pyscf.mol.get_ao_1eint(mo: PySCFMolecularOrbitals) → PySCFAO1eInt#: Returns a PySCFAO1eInt object.

quri_parts.pyscf.mol.get_ao_2eint(mo: PySCFMolecularOrbitals) → PySCFAO2eInt#: Returns a PySCFAO2eInt object.

quri_parts.pyscf.mol.get_ao_eint_set(molecule: PySCFMolecularOrbitals, store_array_on_memory: bool = False) → PySCFAOeIntSet | AOeIntArraySet#

Returns an instance of either PySCFAOeIntSet or AOeIntArraySet.

If store_array_on_memory == True, it computes the ao electron integrals and returns AOeIntArraySet that holds the electron integral arrays on memory.

If store_array_on_memory == False, it returns a PySCFAOeIntSet object that only holds the pyscf.gto.Mole object on memory.

quri_parts.pyscf.mol.get_active_space_spatial_integrals(active_space_mo: ActiveSpaceMolecularOrbitals, electron_ints: PySCFAOeIntSet) → SpatialMOeIntSet#

Computes the active space electron integrals by pyscf.casci.

The output is the spatial mo electron integrals in physicists’ convention.

quri_parts.pyscf.mol.get_active_space_spin_integrals(active_space_mo: ActiveSpaceMolecularOrbitals, electron_ints: PySCFAOeIntSet) → SpinMOeIntSet#

Computes the active space electron integrals by pyscf.casci.

The output is the spin mo electron integrals in physicists’ convention.

quri_parts.pyscf.mol.get_spin_mo_integrals_from_mole(mole: Mole, mo_coeff: ndarray[Any, dtype[complex128]], active_space: ActiveSpace | None = None) → tuple[ActiveSpace, SpinMOeIntSet]#: Computes the spin MO electron integrals and the corresponding ActiveSpace object.

quri_parts.pyscf.mol package#

Submodules#