Documentation for module pao_param_exp

Original matrix exponential parametrization

source: pao_param_exp.F
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public Subroutines/Functions:

Calculate new matrix U and optionally its gradient G
Returns the number of parameters for given atomic kind
Finalize exponential parametrization
Fills matrix_X with an initial guess
Initialize matrix exponential parametrization

SUBROUTINEpao_calc_u_exp(pao, matrix_m, matrix_g)

Calculate new matrix U and optionally its gradient G

Arguments:
POINTER
:: pao ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_m ...
TYPE(dbcsr_type),
OPTIONAL
:: matrix_g ...

SUBROUTINEpao_param_count_exp(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_exp(pao)

Finalize exponential parametrization

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_initguess_exp(pao)

Fills matrix_X with an initial guess

Arguments:
POINTER
:: pao ...

SUBROUTINEpao_param_init_exp(pao, qs_env)

Initialize matrix exponential parametrization

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