pyscfad.scf.hf_lite

Lightweight hf module.

Classes

SCF(mol, **kwargs)	Molecular SCF (mean-field) methods.
SCFLite

Functions

dot_eri_dm(eri, dm[, hermi, with_j, with_k])	Contract the AO integrals with the density matrix.
get_grad(mo_coeff, mo_occ, fock_ao)
get_homo_lumo_energy(mf[, mo_energy, mo_coeff])	Get HOMO and LUMO energies.
get_occ(mf[, mo_energy, mo_coeff])	Get MO occupations.
kernel(mf[, conv_tol, conv_tol_grad, dm0])
update_dm(mf, h1e, s1e, vhf, dm, cycle, ...)	Single SCF step updating the density matrix.