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https://github.com/pfloos/quack
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42 lines
945 B
Fortran
42 lines
945 B
Fortran
subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
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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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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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! Local variables
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integer :: iEns
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integer :: ispin
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integer :: p
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! Output variables
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double precision,intent(out) :: Eaux(nspin,nEns)
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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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end do
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end subroutine unrestricted_auxiliary_energy
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