2021-12-06 10:03:28 +01:00
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subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
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2020-07-02 14:27:38 +02:00
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! Compute the restricted version of Slater's LDA exchange individual energy
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implicit none
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include 'parameters.h'
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! Input variables
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2021-12-01 10:54:51 +01:00
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integer,intent(in) :: nEns
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2020-07-02 14:27:38 +02:00
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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2021-12-01 10:54:51 +01:00
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double precision,intent(in) :: rhow(nGrid,nspin)
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double precision,intent(in) :: rho(nGrid,nspin,nEns)
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2021-12-06 10:03:28 +01:00
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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2020-07-02 14:27:38 +02:00
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! Local variables
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integer :: iG
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2021-12-01 10:54:51 +01:00
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integer :: iEns
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integer :: ispin
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2021-11-29 23:32:49 +01:00
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double precision :: r
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2021-12-01 10:54:51 +01:00
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double precision :: rI
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double precision :: e
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2021-11-29 23:32:49 +01:00
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double precision :: dedr
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2020-07-02 14:27:38 +02:00
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! Output variables
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2021-12-06 10:03:28 +01:00
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double precision,intent(out) :: LZx(nspin,nEns)
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2021-12-01 10:54:51 +01:00
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double precision,intent(out) :: Ex(nspin,nEns)
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2021-12-06 10:03:28 +01:00
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LZx(:,:) = 0d0
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2021-12-01 10:54:51 +01:00
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Ex(:,:) = 0d0
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do ispin=1,nspin
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do iG=1,nGrid
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r = max(0d0,rhow(iG,ispin))
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2021-12-06 10:03:28 +01:00
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! if(doNcentered) then
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! if(r > threshold) then
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! e = CxLSDA*r**(+1d0/3d0)
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! dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
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! do iEns=1,nEns
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! rI = max(0d0,rho(iG,ispin,iEns))
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! LZx(ispin,iEns) = LZx(ispin,iEns) - weight(iG)*kappa(iEns)*dedr*r*r
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! if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(kappa(iEns)*e+dedr*r)*rI
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! end do
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! endif
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! else
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if(r > threshold) then
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e = CxLSDA*r**(+1d0/3d0)
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dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
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LZx(ispin,:) = LZx(ispin,:) - weight(iG)*dedr*r*r
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do iEns=1,nEns
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rI = max(0d0,rho(iG,ispin,iEns))
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if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
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end do
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endif
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! endif
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2021-12-01 10:54:51 +01:00
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enddo
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2020-07-02 14:27:38 +02:00
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enddo
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end subroutine US51_lda_exchange_individual_energy
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