quri_parts.pyscf.mol.model module#

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

Returns a nuclear repulsion energy of a given molecule.

Parameters:

mo – PySCFMolecularOrbitals of the molecule.