quri_parts.pyscf.mol.non_relativistic module

class PySCFAO1eInt(mol)

Bases: AO1eInt

Parameters:

mol (gto.Mole)

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

Computes the ao 1-electron integrals with pyscf.

to_spatial_mo1int(mo_coeff)

Returns the corresponding spatial mo 1e integrals.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]])

Return type:

SpatialMO1eInt

to_mo1int(mo_coeff)

Returns the corresponding spin mo 1e integrals.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]])

Return type:

SpinMO1eInt

class PySCFAO2eInt(mol)

Bases: AO2eInt

Parameters:

mol (gto.Mole)

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)

Returns the corresponding spatial mo 2e integrals.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]])

Return type:

SpatialMO2eInt

to_mo2int(mo_coeff)

Returns the corresponding spin mo 2e integrals.

Parameters:

mo_coeff (ndarray[Any, dtype[complex128]])

Return type:

SpinMO2eInt

class PySCFAOeIntSet(mol: 'gto.Mole', constant: 'float', ao_1e_int: 'PySCFAO1eInt', ao_2e_int: 'PySCFAO2eInt')

Bases: AOeIntSet

Parameters:

• mol (Mole)

• constant (float)

• ao_1e_int (PySCFAO1eInt)

• ao_2e_int (PySCFAO2eInt)

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)

Returns the full space spin electon integrals.

Parameters:

mo (MolecularOrbitals)

Return type:

SpinMOeIntSet

to_full_space_spatial_mo_int(mo)

Returns the full space spatial electon integrals.

Parameters:

mo (MolecularOrbitals)

Return type:

SpatialMOeIntSet

to_active_space_mo_int(active_space_mo)

Returns the full space spin electon integrals.

Parameters:

active_space_mo (ActiveSpaceMolecularOrbitalsBase)

Return type:

SpinMOeIntSet

to_active_space_spatial_mo_int(active_space_mo)

Returns the full space spatial electon integrals.

Parameters:

active_space_mo (ActiveSpaceMolecularOrbitalsBase)

Return type:

SpatialMOeIntSet

class PySCFSpatialMO1eInt(mol, mo_coeff)

Bases: SpatialMO1eInt

Parameters:

• mol (gto.Mole)

• mo_coeff (npt.NDArray[np.complex128])

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

Computes the mo 1-electron integrals and returns the array in physicist’s notation.

class PySCFSpatialMO2eInt(mol, mo_coeff)

Bases: SpatialMO2eInt

Parameters:

• mol (gto.Mole)

• mo_coeff (npt.NDArray[np.complex128])

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 PySCFSpinMO1eInt(mol, mo_coeff)

Bases: SpinMO1eInt

Parameters:

• mol (gto.Mole)

• mo_coeff (npt.NDArray[np.complex128])

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

Returns integral as numpy ndarray.

class PySCFSpinMO2eInt(mol, mo_coeff)

Bases: SpinMO2eInt

Parameters:

• mol (gto.Mole)

• mo_coeff (npt.NDArray[np.complex128])

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

Returns integral as numpy ndarray.

get_ao_1eint(mo)

Returns a PySCFAO1eInt object.

Parameters:

mo (PySCFMolecularOrbitals)

Return type:

PySCFAO1eInt

get_ao_2eint(mo)

Returns a PySCFAO2eInt object.

Parameters:

mo (PySCFMolecularOrbitals)

Return type:

PySCFAO2eInt

get_ao_eint_set(molecule, store_array_on_memory=False)

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.

Parameters:

• molecule (PySCFMolecularOrbitals)

• store_array_on_memory (bool)

Return type:

PySCFAOeIntSet | AOeIntArraySet

get_active_space_spatial_integrals(active_space_mo, electron_ints)

Computes the active space electron integrals by pyscf.casci.

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

Parameters:

• active_space_mo (ActiveSpaceMolecularOrbitals)

• electron_ints (PySCFAOeIntSet)

Return type:

SpatialMOeIntSet

get_active_space_spin_integrals(active_space_mo, electron_ints)

Computes the active space electron integrals by pyscf.casci.

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

Parameters:

• active_space_mo (ActiveSpaceMolecularOrbitals)

• electron_ints (PySCFAOeIntSet)

Return type:

SpinMOeIntSet

get_spin_mo_integrals_from_mole(mole, mo_coeff, active_space=None)

Computes the spin MO electron integrals and the corresponding ActiveSpace object.

Parameters:

• mole (Mole)

• mo_coeff (ndarray[Any, dtype[complex128]])

• active_space (ActiveSpace | None)

Return type:

tuple[ActiveSpace, SpinMOeIntSet]