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https://github.com/pfloos/quack
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48 lines
1.2 KiB
Fortran
48 lines
1.2 KiB
Fortran
subroutine unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
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! Select LDA correlation potential
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: LDA_centered
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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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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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integer,intent(in) :: Cx_choice
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Select exchange functional
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select case (DFA)
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case ('S51')
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call US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
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case ('CC')
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call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx,Cx_choice)
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case default
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call print_warning('!!! LDA exchange functional not available !!!')
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stop
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end select
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end subroutine unrestricted_lda_exchange_potential
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