Documentation for module pao_param_linpot

Common framework for a linear parametrization of the potential.

source: pao_param_linpot.F
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public Subroutines/Functions:

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

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

Calculate new matrix U and optinally its gradient G

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

SUBROUTINEpao_param_count_linpot(pao, qs_env, ikind, nparams)

Returns the number of potential terms for given atomic kind

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

SUBROUTINEpao_param_finalize_linpot(pao)

Finalize the linear potential parametrization

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_initguess_linpot(pao, qs_env)

Calculate intial guess for matrix_X

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

SUBROUTINEpao_param_init_linpot(pao, qs_env)

Initialize the linear potential parametrization

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