(git:0de0cc2)
pao_param_exp.F File Reference

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Modules

module  pao_param_exp
 Original matrix exponential parametrization.
 

Functions/Subroutines

subroutine, public pao_param_exp::pao_param_init_exp (pao, qs_env)
 Initialize matrix exponential parametrization. More...
 
subroutine, public pao_param_exp::pao_param_finalize_exp (pao)
 Finalize exponential parametrization. More...
 
subroutine, public pao_param_exp::pao_param_count_exp (qs_env, ikind, nparams)
 Returns the number of parameters for given atomic kind. More...
 
subroutine, public pao_param_exp::pao_param_initguess_exp (pao)
 Fills matrix_X with an initial guess. More...
 
subroutine, public pao_param_exp::pao_calc_ab_exp (pao, qs_env, ls_scf_env, gradient)
 Takes current matrix_X and calculates the matrices A and B. More...