pyscfad.scf.ghf.GHF.init_guess_by_chkfile

GHF.init_guess_by_chkfile(chkfile=None, project=None)

Read the HF results from checkpoint file, then project it to the basis defined by mol

Kwargs:

projectNone or bool

Whether to project chkfile’s orbitals to the new basis. Note when the geometry of the chkfile and the given molecule are very different, this projection can produce very poor initial guess. In PES scanning, it is recommended to switch off project.

If project is set to None, the projection is only applied when the basis sets of the chkfile’s molecule are different to the basis sets of the given molecule (regardless whether the geometry of the two molecules are different). Note the basis sets are considered to be different if the two molecules are derived from the same molecule with different ordering of atoms.

Returns:

Density matrix, 2D ndarray