Documentation for module xc_perdew_wang

Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.

source: xc_perdew_wang.F
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public Subroutines/Functions:

Return some info on the functionals.
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.
Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.

SUBROUTINEperdew_wang_info(method, lsd, reference, shortform, needs, max_deriv, scale)

Return some info on the functionals.

Arguments:
INTEGER,
INTENT(in)
:: method ...
LOGICAL,
INTENT(in)
:: lsd ...
CHARACTER(*),
INTENT(out),
OPTIONAL
:: reference full reference
CHARACTER(*),
INTENT(out),
OPTIONAL
:: shortform short reference
INTENT(inout),
OPTIONAL
:: needs ...
INTEGER,
INTENT(out),
OPTIONAL
:: max_deriv ...
REAL(dp),
INTENT(in)
:: scale ...

SUBROUTINEperdew_wang_lda_eval(method, rho_set, deriv_set, order, scale)

Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.

Arguments:
INTEGER,
INTENT(in)
:: method ...
POINTER
:: rho_set ...
POINTER
:: deriv_set ...
INTEGER,
INTENT(in)
:: order order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated.
REAL(dp),
INTENT(in)
:: scale ...

SUBROUTINEperdew_wang_lsd_eval(method, rho_set, deriv_set, order, scale)

Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.

Arguments:
INTEGER,
INTENT(in)
:: method ...
POINTER
:: rho_set ...
POINTER
:: deriv_set ...
INTEGER,
INTENT(in),
OPTIONAL
:: order order of derivatives to calculate order must lie between -3 and 3. If it is negative then only that order will be calculated, otherwise all derivatives up to that order will be calculated.
REAL(dp),
INTENT(in)
:: scale ...