pyscfad.scf.hf.SCF.get_fock

SCF.get_fock(h1e=None, s1e=None, vhf=None, dm=None, cycle=-1, diis=None, diis_start_cycle=None, level_shift_factor=None, damp_factor=None, fock_last=None)

F = h^{core} + V^{HF}

Special treatment (damping, DIIS, or level shift) will be applied to the Fock matrix if diis and cycle is specified (The two parameters are passed to get_fock function during the SCF iteration)

Kwargs:

h1e2D ndarray

Core hamiltonian

s1e2D ndarray

Overlap matrix, for DIIS

vhf2D ndarray

HF potential matrix

dm2D ndarray

Density matrix, for DIIS

cycleint

Then present SCF iteration step, for DIIS

diisan object of SCF.DIIS class

DIIS object to hold intermediate Fock and error vectors

diis_start_cycleint

The step to start DIIS. Default is 0.

level_shift_factorfloat or int

Level shift (in AU) for virtual space. Default is 0.