pyscfad.scf.ghf.GHF#

class pyscfad.scf.ghf.GHF(mol)[source]#

Bases: SCF

Methods

`dip_moment`([mol, dm, unit, origin, verbose])	Dipole moment calculation
`get_grad`(mo_coeff, mo_occ[, fock])	RHF orbital gradients
`get_hcore`([mol])
`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_ovlp`([mol])
`get_veff`([mol, dm, dm_last, vhf_last, hermi])	Hartree-Fock potential matrix for the given density matrix
`init_guess_by_atom`([mol])	Generate initial guess density matrix from superposition of atomic HF density matrix.
`init_guess_by_chkfile`([chkfile, project])	Read the HF results from checkpoint file, then project it to the basis defined by `mol`
`init_guess_by_huckel`([mol])	Generate initial guess density matrix from a Huckel calculation based on occupancy averaged atomic RHF calculations, doi:10.1021/acs.jctc.8b01089
`init_guess_by_minao`([mol])	Generate initial guess density matrix based on ANO basis, then project the density matrix to the basis set defined by `mol`
`init_guess_by_mod_huckel`([mol])	Generate initial guess density matrix from a Huckel calculation based on occupancy averaged atomic RHF calculations, doi:10.1021/acs.jctc.8b01089
`init_guess_by_sap`([mol])	Generate initial guess density matrix from a superposition of atomic potentials (SAP), doi:10.1021/acs.jctc.8b01089.
`spin_square`([mo_coeff, s])