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quack/src/eDFT/unrestricted_auxiliary_energy.f90

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subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
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! Compute the auxiliary KS energies
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nEns
integer,intent(in) :: nO(nspin)
double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: occnum(nspin,2,nEns)
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! Local variables
integer :: iEns,ispin
! Output variables
double precision,intent(out) :: Eaux(nspin,nEns)
!----------------------------------------------------------
!-------------- GOK-UKS ----------------------------------
!----------------------------------------------------------
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iEns = 1
do ispin=1,nspin
Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
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end do
iEns = 2
if(nO(2) > 1) then
Eaux(2,iEns) = sum(eps(1:nO(2)-1,2))
else
Eaux(2,iEns) = 0d0
end if
Eaux(2,iEns) = sum(eps(1:nO(2)-1,2)) + occnum(2,1,iEns)*eps(nO(2),2) &
+ occnum(2,2,iEns)*eps(nO(2)+1,2)
if(nO(1) > 1) then
Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
else
Eaux(1,iEns) = 0d0
end if
Eaux(1,iEns) = Eaux(1,iEns) + occnum(1,1,iEns)*eps(nO(1),1) &
+ occnum(1,2,iEns)*eps(nO(1)+1,1)
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iEns = 3
if(nO(1) > 1) then
Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
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else
Eaux(1,iEns) = 0d0
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end if
Eaux(1,iEns) = Eaux(1,iEns) + occnum(1,1,iEns)*eps(nO(1),1) &
+ occnum(1,2,iEns)*eps(nO(1)+1,1)
if(nO(2) > 1) then
Eaux(2,iEns) = sum(eps(1:nO(2)-1,2))
else
Eaux(2,iEns) = 0d0
end if
Eaux(2,iEns) = Eaux(2,iEns) + occnum(2,1,iEns)*eps(nO(2),2) &
+ occnum(2,2,iEns)* eps(nO(2)+1,2)
!----------------------------------------------------------
!-------------- eDFT-UKS ----------------------------------
!----------------------------------------------------------
! N-electron ground state
! iEns = 1
! do ispin=1,nspin
! Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
! end do
! (N-1)-electron ground state
! iEns = 2
! Eaux(2,iEns) = sum(eps(1:nO(2),2))
! if(nO(1) > 1) then
! Eaux(1,iEns) = sum(eps(1:nO(1)-1,1))
! else
! Eaux(1,iEns) = 0d0
! end if
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! (N+1)-electron ground state
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! iEns = 3
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! Eaux(2,iEns) = sum(eps(1:nO(2)+1,2))
! Eaux(1,iEns) = sum(eps(1:nO(1),1))
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end subroutine unrestricted_auxiliary_energy