2020-03-31 12:39:26 +02:00
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subroutine restricted_elda_correlation_potential(aMFL,nGrid,weight,nBas,AO,rho,Fc)
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2020-03-17 11:50:11 +01:00
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! Compute LDA correlation energy of 2-glomium for various states
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implicit none
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include 'parameters.h'
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! Input variables
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double precision,intent(in) :: aMFL(3)
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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 :: mu,nu,iG
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double precision :: r,ec_p
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double precision :: dFcdr
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! Output variables
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double precision,intent(out) :: Fc(nBas,nBas)
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! Compute eLDA correlation potential
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Fc(:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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2020-03-31 22:15:45 +02:00
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2020-03-17 11:50:11 +01:00
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dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
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dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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dFcdr = ec_p*dFcdr/(6d0*r)
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dFcdr = ec_p + dFcdr*r
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Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*dFcdr
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endif
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end do
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end do
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end do
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end subroutine restricted_elda_correlation_potential
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