pyscfad.scf.hf.SCF

class pyscfad.scf.hf.SCF(mol)

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, 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_hcore([mol])
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.