pyscfad.pbc.scf.khf.KSCF#

class pyscfad.pbc.scf.khf.KSCF(cell, kpts=array([[0., 0., 0.]]), exxdiv='ewald')[source]#

Bases: SCF, KSCF

Subclass of pyscf.pbc.scf.khf.KSCF with traceable attributes.

Attributes

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

Methods

`dump_chk`(envs)	Serialize the SCF object and save it to the specified chkfile.
`eig`(h_kpts, s_kpts)	Solver for generalized eigenvalue problem
`energy_elec`([dm_kpts, h1e_kpts, vhf_kpts])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
`get_fermi`([mo_energy_kpts, mo_occ_kpts])	Fermi level
`get_fock`([h1e, s1e, vhf, dm, cycle, diis, ...])	F = h^{core} + V^{HF}
`get_grad`(**kwargs)	RHF orbital gradients
`get_hcore`([cell, kpts])	Get the core Hamiltonian AO matrices at sampled k-points.
`get_j`([cell, dm_kpts, hermi, kpts, ...])	Compute J matrix for the given density matrix and k-point (kpt).
`get_jk`([cell, dm_kpts, hermi, kpts, ...])	Get Coulomb (J) and exchange (K) following `scf.hf.RHF.get_jk_()`.
`get_k`([cell, dm_kpts, hermi, kpts, ...])	Compute K matrix for the given density matrix.
`get_occ`(**kwargs)	Label the occupancies for each orbital for sampled k-points.
`get_ovlp`([cell, kpts])	Get the overlap AO matrices at sampled k-points.
`get_veff`([cell, dm_kpts, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix
`make_rdm1`([mo_coeff_kpts, mo_occ_kpts])	One-particle density matrix in AO representation