pyscfad.scf.hf

Classes

RHF(mol)
SCF(mol)	Subclass of pyscf.scf.hf.SCF with traceable attributes.

Functions

dip_moment(mol, dm[, unit, verbose])	Dipole moment calculation
dot_eri_dm(eri, dm[, hermi, with_j, with_k])
energy_elec(mf[, dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
get_fock(mf[, h1e, s1e, vhf, dm, cycle, ...])	F = h^{core} + V^{HF}
kernel(mf[, conv_tol, conv_tol_grad, ...])	kernel: the SCF driver.
level_shift(s, d, f, factor)	Apply level shift \(\Delta\) to virtual orbitals
make_rdm1(mo_coeff, mo_occ, **kwargs)	One-particle density matrix in AO representation