pao_param_linpot.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_param_linpot
	Common framework for a linear parametrization of the potential.

Functions/Subroutines
subroutine, public	pao_param_linpot::pao_param_init_linpot (pao, qs_env)
	Initialize the linear potential parametrization.
subroutine, public	pao_param_linpot::pao_param_finalize_linpot (pao)
	Finalize the linear potential parametrization.
subroutine, public	pao_param_linpot::pao_param_count_linpot (pao, qs_env, ikind, nparams)
	Returns the number of potential terms for given atomic kind.
subroutine, public	pao_param_linpot::pao_calc_ab_linpot (pao, qs_env, ls_scf_env, gradient, penalty, forces)
	Takes current matrix_X and calculates the matrices A and B.
subroutine, public	pao_param_linpot::pao_param_initguess_linpot (pao, qs_env)
	Calculate initial guess for matrix_X.