quri_parts.pyscf.mol.model module#

class PySCFMolecularOrbitals(mol, mo_coeff)#

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) – Mole the PySCF Mole object for the molecule.

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

get_nuc_energy(mo)#

Returns a nuclear repulsion energy of a given molecule.

Parameters:

mo (PySCFMolecularOrbitals) – PySCFMolecularOrbitals of the molecule.

Return type:

float