5.11.1. gth.GTH

class eminus.gth.GTH(scf=None)[source]

GTH object that holds non-local projectors and parameters for all atoms in the SCF object.

Keyword Arguments:

scf – SCF object.

Attributes

GTH

Dictionary with GTH parameters per atom type.

NbetaNL

Number of projector functions for the non-local potential.

prj2beta

Index matrix to map to the correct projector function.

betaNL

Atomic-centered projector functions.

GTH

Dictionary with GTH parameters per atom type.

NbetaNL

Number of projector functions for the non-local potential.

betaNL

Atomic-centered projector functions.

prj2beta

Index matrix to map to the correct projector function.