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https://github.com/pfloos/quack
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83 lines
1.9 KiB
Fortran
83 lines
1.9 KiB
Fortran
subroutine LF19_lda_correlation_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
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! Compute Loos-Fromager 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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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,nspin)
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! Local variables
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logical :: LDA_centered = .false.
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integer :: iEns
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double precision,allocatable :: aLF(:,:)
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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,nspin)
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! Allocation
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allocate(aLF(3,nEns),FcLDA(nBas,nBas,nspin),FceLDA(nBas,nBas,nspin,nEns))
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! Parameters for weight-dependent LDA correlation functional
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aLF(1,1) = -0.0238184d0
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aLF(2,1) = +0.00575719d0
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aLF(3,1) = +0.0830576d0
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aLF(1,2) = -0.0282814d0
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aLF(2,2) = +0.00340758d0
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aLF(3,2) = +0.0663967d0
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aLF(1,3) = -0.0144633d0
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aLF(2,3) = -0.0504501d0
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aLF(3,3) = +0.0331287d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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call elda_correlation_potential(nEns,aLF(:,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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FcLDA(:,:,:) = 0d0
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if(LDA_centered) then
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call VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
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do iEns=1,nEns
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FceLDA(:,:,:,iEns) = FceLDA(:,:,:,iEns) + FcLDA(:,:,:) - FceLDA(:,:,:,1)
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end do
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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 LF19_lda_correlation_potential
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