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QuAcK/src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90

54 lines
1.2 KiB
Fortran

subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
Cx_choice,doNcentered,ExDD)
! Compute the exchange part of the derivative discontinuity for hybrid functionals
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nCC
double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered
! Local variables
! Output variables
double precision,intent(out) :: ExDD(nEns)
! Select exchange functional
select case (DFA)
case (1)
ExDD(:) = 0d0
case (2)
ExDD(:) = 0d0
case (3)
ExDD(:) = 0d0
case default
call print_warning('!!! Hybrid exchange derivative discontinuity not available !!!')
stop
end select
end subroutine unrestricted_hybrid_exchange_derivative_discontinuity