2020-08-01 11:45:17 +02:00
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subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
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2020-07-02 14:27:38 +02:00
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! Compute the auxiliary KS energies
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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) :: nBas
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integer,intent(in) :: nEns
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: eps(nBas,nspin)
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2020-08-04 12:30:52 +02:00
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double precision,intent(in) :: occnum(nspin,2,nEns)
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2020-08-01 11:45:17 +02:00
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2020-07-02 14:27:38 +02:00
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! Local variables
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integer :: iEns,ispin
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! Output variables
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double precision,intent(out) :: Eaux(nspin,nEns)
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2020-08-01 11:45:17 +02:00
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!----------------------------------------------------------
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!-------------- GOK-UKS ----------------------------------
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!----------------------------------------------------------
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2020-07-02 14:27:38 +02:00
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iEns = 1
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do ispin=1,nspin
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2020-07-02 15:40:30 +02:00
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Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
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2020-07-02 14:27:38 +02:00
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end do
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2020-08-01 11:45:17 +02:00
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iEns = 2
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if(nO(2) > 1) then
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Eaux(2,iEns) = sum(eps(1:nO(2)-1,2))
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else
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Eaux(2,iEns) = 0d0
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end if
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Eaux(2,iEns) = sum(eps(1:nO(2)-1,2)) + occnum(2,1,iEns)*eps(nO(2),2) &
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+ occnum(2,2,iEns)*eps(nO(2)+1,2)
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if(nO(1) > 1) then
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Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
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else
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Eaux(1,iEns) = 0d0
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end if
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Eaux(1,iEns) = Eaux(1,iEns) + occnum(1,1,iEns)*eps(nO(1),1) &
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+ occnum(1,2,iEns)*eps(nO(1)+1,1)
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2020-07-02 14:27:38 +02:00
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2020-08-01 11:45:17 +02:00
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iEns = 3
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if(nO(1) > 1) then
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2020-07-26 17:56:25 +02:00
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Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
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2020-07-02 14:27:38 +02:00
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else
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2020-07-26 17:56:25 +02:00
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Eaux(1,iEns) = 0d0
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2020-07-02 14:27:38 +02:00
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end if
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2020-08-01 11:45:17 +02:00
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Eaux(1,iEns) = Eaux(1,iEns) + occnum(1,1,iEns)*eps(nO(1),1) &
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+ occnum(1,2,iEns)*eps(nO(1)+1,1)
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if(nO(2) > 1) then
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Eaux(2,iEns) = sum(eps(1:nO(2)-1,2))
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else
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Eaux(2,iEns) = 0d0
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end if
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Eaux(2,iEns) = Eaux(2,iEns) + occnum(2,1,iEns)*eps(nO(2),2) &
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+ occnum(2,2,iEns)* eps(nO(2)+1,2)
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!----------------------------------------------------------
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!-------------- eDFT-UKS ----------------------------------
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!----------------------------------------------------------
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! N-electron ground state
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! iEns = 1
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! do ispin=1,nspin
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! Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
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! end do
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! (N-1)-electron ground state
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! iEns = 2
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! Eaux(2,iEns) = sum(eps(1:nO(2),2))
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! if(nO(1) > 1) then
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! Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
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! else
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! Eaux(1,iEns) = 0d0
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! end if
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2020-07-02 14:27:38 +02:00
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2020-07-02 15:40:30 +02:00
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! (N+1)-electron ground state
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2020-07-02 14:27:38 +02:00
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2020-08-01 11:45:17 +02:00
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! iEns = 3
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2020-07-02 14:27:38 +02:00
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2020-08-01 11:45:17 +02:00
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! Eaux(2,iEns) = sum(eps(1:nO(2)+1,2))
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! Eaux(1,iEns) = sum(eps(1:nO(1),1))
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2020-07-02 14:27:38 +02:00
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end subroutine unrestricted_auxiliary_energy
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