Documentation for module xc_hcth

calculate the Hamprecht, Cohen, Tozer, and Handy (HCTH) exchange functional

source: xc_hcth.F
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public Subroutines/Functions:

evaluates the hcth functional for lda
return various information on the functional

SUBROUTINEhcth_lda_eval(iparset, rho_set, deriv_set, grad_deriv)

evaluates the hcth functional for lda

Arguments:
INTEGER,
INTENT(in)
:: iparset the parameter set that should be used (93,120,147,407)
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

SUBROUTINEhcth_lda_info(iparset, reference, shortform, needs, max_deriv)

return various information on the functional

Arguments:
INTEGER,
INTENT(in)
:: iparset ...
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 ...