pyscfad.pbc.scf.hf.SCF#

class pyscfad.pbc.scf.hf.SCF(cell, kpt=array([0., 0., 0.]), exxdiv='ewald')[source]#

Bases: SCF, SCF

Subclass of pyscf.pbc.scf.hf.SCF with traceable attributes.

Attributes

cell	(`pyscfad.pbc.gto.Cell`) `pyscfad.pbc.gto.Cell` instance.
mo_coeff	(array) MO coefficients.
mo_energy	(array) MO energies.

Methods

`check_sanity`()	Check input of class/object attributes, check whether a class method is overwritten.
`dump_chk`(envs)	Serialize the SCF object and save it to the specified chkfile.
`dump_flags`([verbose])
`energy_nuc`()
`get_hcore`([cell, kpt])
`get_init_guess`([cell, key, s1e])
`get_jk`([cell, dm, hermi, kpt, kpts_band, ...])	Get Coulomb (J) and exchange (K) following `scf.hf.RHF.get_jk_()`.
`get_ovlp`([cell, kpt])
`get_veff`([cell, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix