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https://github.com/pfloos/quack
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64 lines
1.4 KiB
Fortran
64 lines
1.4 KiB
Fortran
subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
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! Compute the exchange part of the derivative discontinuity
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: rung
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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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double precision,intent(in) :: drhow(ncart,nGrid)
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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 case (rung)
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! Hartree calculation
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case(0)
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ExDD(:) = 0d0
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! LDA functionals
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case(1)
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call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
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! GGA functionals
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case(2)
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call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
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! Hybrid functionals
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case(4)
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call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
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stop
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! Hartree-Fock calculation
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case(666)
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ExDD(:) = 0d0
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end select
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end subroutine unrestricted_exchange_derivative_discontinuity
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