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https://github.com/pfloos/quack
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55 lines
1.3 KiB
Fortran
55 lines
1.3 KiB
Fortran
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subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,&
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Cx_choice,doNcentered,kappa,ExDD)
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! Compute the exchange part of the derivative discontinuity for hybrid functionals
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implicit none
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include 'parameters.h'
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! Input variables
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: aCC_w1(3)
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double precision,intent(in) :: aCC_w2(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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! Output variables
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double precision,intent(out) :: ExDD(nEns)
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! Select exchange functional
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select case (DFA)
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case ('HF')
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ExDD(:) = 0d0
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case ('B3')
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ExDD(:) = 0d0
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case ('PBE')
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ExDD(:) = 0d0
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case default
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call print_warning('!!! Hybrid exchange derivative discontinuity not available !!!')
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stop
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end select
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end subroutine unrestricted_hybrid_exchange_derivative_discontinuity
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