Documentation for module xc_xwpbe

Calculates short range exchange part for wPBE functional and averaged PBE exchange-hole functional (omega = 0.0 )

source: xc_xwpbe.F
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public Subroutines/Functions:

evaluates the screened hole averaged PBE exchange functional for lda
return various information on the functional
evaluates the screened hole averaged PBE exchange functional for lsd
return various information on the functional

SUBROUTINExwpbe_lda_eval(rho_set, deriv_set, order, xwpbe_params)

evaluates the screened hole averaged PBE 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)
:: order 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
:: xwpbe_params input parameters (scaling,omega)

SUBROUTINExwpbe_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 ...

SUBROUTINExwpbe_lsd_eval(rho_set, deriv_set, order, xwpbe_params)

evaluates the screened hole averaged PBE exchange functional for lsd

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)
:: order 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
:: xwpbe_params input parameters (scaling,omega)

SUBROUTINExwpbe_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 ...