pyscfad.scf.hf.SCF#

class pyscfad.scf.hf.SCF(mol)[source]#

Bases: PytreeNode, SCF

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

Attributes

mol	(`pyscfad.gto.Mole`) `pyscfad.gto.Mole` instance.
mo_coeff	(array) MO coefficients.
mo_energy	(array) MO energies.
_eri	(array) Two-electron repulsion integrals.

Methods

`check_sanity`()	Check input of class/object attributes, check whether a class method is overwritten.
`density_fit`([auxbasis, with_df, only_dfj])
`dip_moment`([mol, dm, unit, origin, verbose])	Dipole moment calculation
`dump_chk`(envs)	Serialize the SCF object and save it to the specified chkfile.
`eig`(h, s)	Solver for generalized eigenvalue problem
`energy_elec`([dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
`energy_grad`([dm0, mode])	Computing energy gradients w.r.t AO parameters.
`energy_nuc`()
`get_fock`([h1e, s1e, vhf, dm, cycle, diis, ...])	F = h^{core} + V^{HF}
`get_init_guess`([mol, key])
`get_jk`([mol, dm, hermi, with_j, with_k, omega])	Compute J, K matrices for all input density matrices
`get_occ`([mo_energy, mo_coeff])	Label the occupancies for each orbital
`get_veff`([mol, dm, dm_last, vhf_last, hermi])	Hartree-Fock potential matrix for the given density matrix
`kernel`([dm0])	SCF main driver
`make_rdm1`([mo_coeff, mo_occ])	One-particle density matrix in AO representation
`scf`([dm0])	SCF main driver
`to_pyscf`([nocopy_names, out])	Convert the pyscfad object to its pyscf counterpart.