Documentation for module xc_xbecke88_long_range

calculates the longrange part of Becke 88 exchange functional

source: xc_xbecke88_long_range.F
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public Subroutines/Functions:

evaluates the becke 88 longrange exchange functional for lda
return various information on the functional
evaluates the becke 88 longrange exchange functional for lsd
return various information on the functional

SUBROUTINExb88_lr_lda_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)

evaluates the becke 88 longrange exchange functional for lda

Arguments:
POINTER
:: rho_set the density where you want to evaluate the functional
POINTER
:: deriv_set place where to store the functional derivatives (they are added to the derivatives)
INTEGER,
INTENT(in)
:: grad_deriv degree of the derivative that should be evalated, if positive all the derivatives up to the given degree are evaluated, if negative only the given degree is calculated
POINTER
:: xb88_lr_params input parameters (scaling)

SUBROUTINExb88_lr_lda_info(reference, shortform, needs, max_deriv)

return various information on the functional

Arguments:
CHARACTER(*),
INTENT(out),
OPTIONAL
:: reference string with the reference of the actual functional
CHARACTER(*),
INTENT(out),
OPTIONAL
:: shortform string with the shortform of the functional name
INTENT(inout),
OPTIONAL
:: needs the components needed by this functional are set to true (does not set the unneeded components to false)
INTEGER,
INTENT(out),
OPTIONAL
:: max_deriv ...

SUBROUTINExb88_lr_lsd_eval(rho_set, deriv_set, grad_deriv, xb88_lr_params)

evaluates the becke 88 longrange exchange functional for lsd

Arguments:
POINTER
:: rho_set ...
POINTER
:: deriv_set ...
INTEGER,
INTENT(in)
:: grad_deriv ...
POINTER
:: xb88_lr_params ...

SUBROUTINExb88_lr_lsd_info(reference, shortform, needs, max_deriv)

return various information on the functional

Arguments:
CHARACTER(*),
INTENT(out),
OPTIONAL
:: reference string with the reference of the actual functional
CHARACTER(*),
INTENT(out),
OPTIONAL
:: shortform string with the shortform of the functional name
INTENT(inout),
OPTIONAL
:: needs the components needed by this functional are set to true (does not set the unneeded components to false)
INTEGER,
INTENT(out),
OPTIONAL
:: max_deriv ...