Documentation for module pao_param_gth

Parametrization based on GTH pseudo potentials

source: pao_param_gth.F
Loading...

public Subroutines/Functions:

Calculate new matrix U and optinally its gradient G
Returns the number of parameters for given atomic kind
Finalize the GTH potential parametrization
Calculate intial guess for matrix_X
Initialize the linear potential parametrization

SUBROUTINEpao_calc_u_gth(pao, penalty, matrix_m1, matrix_g)

Calculate new matrix U and optinally its gradient G

Arguments:
POINTER
:: pao ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: penalty ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_m1 ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_g ...

SUBROUTINEpao_param_count_gth(qs_env, ikind, nparams)

Returns the number of parameters for given atomic kind

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: ikind ...
INTEGER,
INTENT(out)
:: nparams ...

SUBROUTINEpao_param_finalize_gth(pao)

Finalize the GTH potential parametrization

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_initguess_gth(pao)

Calculate intial guess for matrix_X

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_init_gth(pao, qs_env)

Initialize the linear potential parametrization

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...