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https://github.com/pfloos/quack
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74 lines
1.9 KiB
Fortran
74 lines
1.9 KiB
Fortran
subroutine RMFL20_lda_correlation_potential(LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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! Compute Marut-Fromager-Loos weight-dependent 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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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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! Local variables
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integer :: iEns
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: FcLDA(:,:)
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double precision,allocatable :: FceLDA(:,:,:)
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Allocation
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allocate(aMFL(3,nEns),FcLDA(nBas,nBas),FceLDA(nBas,nBas,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aMFL(1,1) = -0.0238184d0
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aMFL(2,1) = +0.00540994d0
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aMFL(3,1) = +0.0830766d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00273925d0
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aMFL(3,2) = +0.0664914d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0506019d0
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aMFL(3,3) = +0.0331417d0
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! Compute correlation energy for ground- and doubly-excited states
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do iEns=1,nEns
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call restricted_elda_correlation_potential(aMFL(1:3,iEns),nGrid,weight(:),nBas,AO(:,:),rho(:),FceLDA(:,:,iEns))
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end do
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! LDA-centered functional
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if(LDA_centered) then
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call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:))
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FceLDA(:,:,3) = FcLDA(:,:) + wEns(3)*(FceLDA(:,:,3) - FceLDA(:,:,1))
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FceLDA(:,:,2) = FcLDA(:,:) + wEns(2)*(FceLDA(:,:,2) - FceLDA(:,:,1))
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FceLDA(:,:,1) = FcLDA(:,:)
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end if
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! Weight-denpendent functional for ensembles
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Fc(:,:) = 0d0
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do iEns=1,nEns
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Fc(:,:) = Fc(:,:) + wEns(iEns)*FceLDA(:,:,iEns)
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enddo
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end subroutine RMFL20_lda_correlation_potential
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