pyscfad.xtb.xtb.GFN1XTB.get_veff#

GFN1XTB.get_veff(mol=None, dm=None, dm_last=Array(0., dtype=float64, weak_type=True), vhf_last=Array(0., dtype=float64, weak_type=True), hermi=1, s1e=None, q=None, **kwargs)[source]#

Hartree-Fock potential matrix for the given density matrix

Parameters:

  • mol (MoleLite | None) – an instance of Mole

  • dm (ArrayLike | None) – ndarray or list of ndarrays A density matrix or a list of density matrices

  • dm_last (ArrayLike)

  • vhf_last (ArrayLike)

  • hermi (int)

  • s1e (ArrayLike | None)

  • q (ArrayLike | None)

Return type:

VXC

Kwargs:
dm_lastndarray or a list of ndarrays or 0

The density matrix baseline. If not 0, this function computes the increment of HF potential w.r.t. the reference HF potential matrix.

vhf_lastndarray or a list of ndarrays or 0

The reference HF potential matrix.

hermiint

Whether J, K matrix is hermitian

0 : no hermitian or symmetric
1 : hermitian
2 : anti-hermitian
vhfopt :

A class which holds precomputed quantities to optimize the computation of J, K matrices

Returns:

matrix Vhf = 2*J - K. Vhf can be a list matrices, corresponding to the input density matrices.

Parameters:

  • mol (MoleLite | None)

  • dm (ArrayLike | None)

  • dm_last (ArrayLike)

  • vhf_last (ArrayLike)

  • hermi (int)

  • s1e (ArrayLike | None)

  • q (ArrayLike | None)

Return type:

VXC

Examples:

>>> import numpy
>>> from pyscf import gto, scf
>>> from pyscf.scf import _vhf
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1')
>>> dm0 = numpy.random.random((mol.nao_nr(),mol.nao_nr()))
>>> vhf0 = scf.hf.get_veff(mol, dm0, hermi=0)
>>> dm1 = numpy.random.random((mol.nao_nr(),mol.nao_nr()))
>>> vhf1 = scf.hf.get_veff(mol, dm1, hermi=0)
>>> vhf2 = scf.hf.get_veff(mol, dm1, dm_last=dm0, vhf_last=vhf0, hermi=0)
>>> numpy.allclose(vhf1, vhf2)
True