pyscfad.scf.hf_lite.SCFLite#
- pyscfad.scf.hf_lite.SCFLite[source]#
Methods
build([mol])dip_moment([mol, dm, unit, origin, verbose, ...])Molecular dipole moment.
dump_flags([verbose])energy_elec([dm, h1e, vhf])Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
get_fock([h1e, s1e, vhf, dm, cycle, diis, ...])F = h^{core} + V^{HF}
get_grad(mo_coeff, mo_occ[, fock])RHF orbital gradients
get_hcore([mol])get_homo_lumo_energy([mo_energy, mo_coeff])Get HOMO and LUMO energies.
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])Get MO occupations.
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
mo_mask([mo_energy, mo_coeff])MO masks.
scf([dm0])SCF main driver
alias of
SCF