5.12. gthΒΆ

Utilities to use Goedecker, Teter, and Hutter pseudopotentials.

Classes

GTH

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

Functions

calc_Vnonloc

Calculate the non-local pseudopotential, applied on the basis functions W.

eval_proj_G

Evaluate GTH projector functions in G-space.

init_gth_loc

Initialize parameters to calculate local contributions of GTH pseudopotentials.

init_gth_nonloc

Initialize parameters to calculate non-local contributions of GTH pseudopotentials.