pao_param.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_param
	Front-End for any PAO parametrization.

Functions/Subroutines
subroutine, public	pao_param::pao_calc_ab (pao, qs_env, ls_scf_env, gradient, penalty, forces)
	Takes current matrix_X and calculates the matrices A and B.
subroutine, public	pao_param::pao_param_init (pao, qs_env)
	Initialize PAO parametrization.
subroutine, public	pao_param::pao_param_finalize (pao)
	Finalize PAO parametrization.
subroutine, public	pao_param::pao_param_count (pao, qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind.
subroutine, public	pao_param::pao_param_initial_guess (pao, qs_env)
	Fills matrix_X with an initial guess.