pao_param_equi.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_param_equi
	Equivariant parametrization.

Functions/Subroutines
subroutine, public	pao_param_equi::pao_param_init_equi (pao)
	Initialize equivariant parametrization. More...
subroutine, public	pao_param_equi::pao_param_finalize_equi ()
	Finalize equivariant parametrization. More...
subroutine, public	pao_param_equi::pao_param_count_equi (qs_env, ikind, nparams)
	Returns the number of parameters for given atomic kind. More...
subroutine, public	pao_param_equi::pao_param_initguess_equi (pao, qs_env)
	Fills matrix_X with an initial guess. More...
subroutine, public	pao_param_equi::pao_calc_ab_equi (pao, qs_env, ls_scf_env, gradient, penalty)
	Takes current matrix_X and calculates the matrices A and B. More...