pyscfad.scf.hf.SCF.get_jk

SCF.get_jk(mol=None, dm=None, hermi=1, with_j=True, with_k=True, omega=None)

Compute J, K matrices for all input density matrices

Args:

mol : an instance of Mole

dmndarray or list of ndarrays

A density matrix or a list of density matrices

Kwargs:

hermiint

Whether J, K matrix is hermitian

0 : not hermitian and not symmetric

1 : hermitian or symmetric

2 : anti-hermitian

vhfopt :

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

with_jboolean

Whether to compute J matrices

with_kboolean

Whether to compute K matrices

omegafloat

Parameter of range-separated Coulomb operator. When omega is 0 (or None), integrals are computed with the full-range Coulomb potential. When it is larger than zero, integrals are evaluated with the long-range Coulomb potential erf( omega * r12 ) / r12. When omega is smaller than 0, short-range Coulomb potential erfc( omega * r12 ) / r12 is applied.

Returns:

Depending on the given dm, the function returns one J and one K matrix, or a list of J matrices and a list of K matrices, corresponding to the input density matrices.

Examples:

>>> from pyscf import gto, scf
>>> from pyscf.scf import _vhf
>>> mol = gto.M(atom='H 0 0 0; H 0 0 1.1')
>>> dms = numpy.random.random((3,mol.nao_nr(),mol.nao_nr()))
>>> j, k = scf.hf.get_jk(mol, dms, hermi=0)
>>> print(j.shape)
(3, 2, 2)