Documentation for module xc_xbr_pbe_lda_hole_t_c_lr

This functional is a combination of three different exchange hole models. The ingredients are:

source: xc_xbr_pbe_lda_hole_t_c_lr.F
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public Subroutines/Functions:

Intermediate routine that gets grids, derivatives and some params
return various information on the functional
Intermediate routine that gets grids, derivatives and some params
return various information on the functional

SUBROUTINExbr_pbe_lda_hole_tc_lr_lda_eval(rho_set, deriv_set, grad_deriv, params)

Intermediate routine that gets grids, derivatives and some params

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
:: params parameters for functional

SUBROUTINExbr_pbe_lda_hole_tc_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 ...

SUBROUTINExbr_pbe_lda_hole_tc_lr_lsd_eval(rho_set, deriv_set, grad_deriv, params)

Intermediate routine that gets grids, derivatives and some params

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
:: params parameters for functional

SUBROUTINExbr_pbe_lda_hole_tc_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 ...