pao_param_gth.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_param_gth
	Parametrization based on GTH pseudo potentials.

Functions/Subroutines
subroutine, public	pao_param_gth::pao_param_init_gth (pao, qs_env)
	Initialize the linear potential parametrization.
subroutine, public	pao_param_gth::pao_param_finalize_gth (pao)
	Finalize the GTH potential parametrization.
subroutine, public	pao_param_gth::pao_calc_ab_gth (pao, qs_env, ls_scf_env, gradient, penalty)
	Takes current matrix_X and calculates the matrices A and B.
subroutine, public	pao_param_gth::pao_param_count_gth (qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind.
subroutine, public	pao_param_gth::pao_param_initguess_gth (pao)
	Calculate initial guess for matrix_X.