pyscfad.scf.ghf.GHF.init_guess_by_sap#

GHF.init_guess_by_sap(mol=None, **kwargs)[source]#

Generate initial guess density matrix from a superposition of atomic potentials (SAP), doi:10.1021/acs.jctc.8b01089. This is the Gaussian fit implementation, see doi:10.1063/5.0004046.

Parameters:

  • mol – MoleBase object the molecule object for which the initial guess is evaluated

  • sap_basis – dict SAP basis in internal format (python dictionary)

Returns:

ndarray

SAP initial guess density matrix

Return type:

dm0