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https://github.com/pfloos/quack
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50 lines
1.2 KiB
Fortran
50 lines
1.2 KiB
Fortran
subroutine restricted_lda_correlation_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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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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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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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Select correlation functional
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select case (DFA)
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! Hartree-Fock
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case ('HF')
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Fc(:,:) = 0d0
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case ('VWN5')
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call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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case ('MFL20')
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call RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:))
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case default
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call print_warning('!!! LDA correlation functional not available !!!')
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stop
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end select
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end subroutine restricted_lda_correlation_potential
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