Documentation for module pao_param

Front-End for any PAO parametrization

source: pao_param.F
Loading...

public Subroutines/Functions:

Calculate new matrix U
Returns the number of parameters for given atomic kind
SUBROUTINE
pao_param_finalize (pao)
Finalize PAO parametrization
SUBROUTINE
pao_param_init (pao, qs_env)
Initialize PAO parametrization
Fills matrix_X with an initial guess
Takes current matrix_X and recalculates derived matrices U, A, and B.

SUBROUTINEpao_calc_u(pao, qs_env, matrix_m, matrix_g, penalty, forces)

Calculate new matrix U

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_m ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_g ...
REAL(dp),
INTENT(out),
OPTIONAL
:: penalty ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: forces(:,:) ...

SUBROUTINEpao_param_count(pao, qs_env, ikind, nparams)

Returns the number of parameters for given atomic kind

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

SUBROUTINEpao_param_finalize(pao)

Finalize PAO parametrization

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_init(pao, qs_env)

Initialize PAO parametrization

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

SUBROUTINEpao_param_initial_guess(pao, qs_env)

Fills matrix_X with an initial guess

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

SUBROUTINEpao_update_ab(pao, qs_env, ls_mstruct, penalty)

Takes current matrix_X and recalculates derived matrices U, A, and B.

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...
:: ls_mstruct ...
REAL(dp),
INTENT(out),
OPTIONAL
:: penalty ...