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https://github.com/pfloos/quack
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56 lines
1.2 KiB
Fortran
56 lines
1.2 KiB
Fortran
subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux)
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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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double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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logical,intent(in) :: doNcentered
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! Local variables
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integer :: iEns,iBas
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integer :: ispin
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integer :: p
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double precision,allocatable :: nEl(:)
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! Output variables
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double precision,intent(out) :: Eaux(nspin,nEns)
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allocate(nEl(nEns))
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nEl(:) = 0d0
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do iEns=1,nEns
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do iBas=1,nBas
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nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns)
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end do
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end do
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! Compute auxiliary energies for each state of the ensemble based on occupation numbers
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Eaux(:,:) = 0d0
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do iEns=1,nEns
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do ispin=1,nspin
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do p=1,nBas
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Eaux(ispin,iEns) = Eaux(ispin,iEns) + occnum(p,ispin,iEns)*eps(p,ispin)
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end do
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end do
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! if (doNcentered .NE. 0) then
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! Eaux(:,iEns) = Eaux(:,iEns)*(nEl(iEns)/nEl(1))
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! end if
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end do
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end subroutine unrestricted_auxiliary_energy
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