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64 lines
1.5 KiB
Fortran
64 lines
1.5 KiB
Fortran
subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,Ec)
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! Compute eLDA correlation part of the derivative discontinuity
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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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double precision,intent(in) :: rhow(nGrid,nspin)
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! Local variables
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integer :: iEns,jEns
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double precision,allocatable :: aMFL(:,:)
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double precision :: dEc(nsp,nEns)
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double precision,external :: Kronecker_delta
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! Output variables
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double precision,intent(out) :: Ec(nsp,nEns)
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! Allocation
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allocate(aMFL(3,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) = +0.00575719d0
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aMFL(3,1) = +0.0830576d0
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aMFL(1,2) = -0.0282814d0
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aMFL(2,2) = +0.00340758d0
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aMFL(3,2) = +0.0663967d0
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aMFL(1,3) = -0.0144633d0
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aMFL(2,3) = -0.0504501d0
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aMFL(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_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
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end do
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Ec(:,:) = 0d0
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do iEns=1,nEns
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do jEns=1,nEns
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Ec(:,iEns) = Ec(:,iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dEc(:,jEns) - dEc(:,1))
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end do
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end do
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end subroutine MFL20_lda_correlation_derivative_discontinuity
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