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https://github.com/pfloos/quack
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76 lines
1.8 KiB
Fortran
76 lines
1.8 KiB
Fortran
subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
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! Compute the 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) :: 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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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) :: dAO(ncart,nBas,nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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! Local variables
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double precision,allocatable :: FcLDA(:,:,:)
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double precision,allocatable :: FcGGA(:,:,:)
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double precision :: aC
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas,nspin)
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! Memory allocation
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select case (rung)
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! Hartree calculation
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case(0)
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Fc(:,:,:) = 0d0
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! LDA functionals
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case(1)
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call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),Fc(:,:,:))
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! GGA functionals
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case(2)
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call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:,:),drho(:,:,:),Fc(:,:,:))
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! Hybrid functionals
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case(4)
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allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin))
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aC = 0.81d0
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call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:,:),FcLDA(:,:,:))
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call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:,:),drho(:,:,:),FcGGA(:,:,:))
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Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:))
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! Hartree-Fock calculation
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case(666)
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Fc(:,:,:) = 0d0
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end select
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end subroutine correlation_potential
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