Documentation for module xc_exchange_gga

Calculate several different exchange energy functionals with a GGA form

source: xc_exchange_gga.F
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public Subroutines/Functions:

evaluates different exchange gga
return various information on the xgga functionals

SUBROUTINExgga_eval(functional, lsd, rho_set, deriv_set, order)

evaluates different exchange gga

Arguments:
INTEGER,
INTENT(in)
:: functional integer to select the functional that should be evaluated
LOGICAL,
INTENT(in)
:: lsd if the lsd version of the functional should be used
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 ...

SUBROUTINExgga_info(functional, lsd, reference, shortform, needs, max_deriv)

return various information on the xgga functionals

Arguments:
INTEGER,
INTENT(in)
:: functional integer selecting the xgga functional, it should be one of the constants defined in this module: xgga_b88, xgga_pw86,...
LOGICAL,
INTENT(in)
:: lsd a logical that specifies if you are asking about the lsd or lda version of the functional
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 ...