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https://github.com/pfloos/quack
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57 lines
1.1 KiB
Fortran
57 lines
1.1 KiB
Fortran
subroutine restricted_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
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double precision,intent(in) :: eps(nBas)
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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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! Output variables
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double precision,intent(out) :: Eaux(nEns)
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! Ground state density matrix
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iEns = 1
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Eaux(iEns) = 2d0*sum(eps(1:nO))
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! Singly-excited state density matrix
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iEns = 2
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if(nO > 1) then
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Eaux(iEns) = 2d0*sum(eps(1:nO-1))
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else
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Eaux(iEns) = 0d0
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end if
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Eaux(iEns) = Eaux(iEns) + sum(occnum(:,1,iEns))*eps(nO) + sum(occnum(:,2,iEns))*eps(nO+1)
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! Doubly-excited state density matrix
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iEns = 3
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if(nO > 1) then
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Eaux(iEns) = 2d0*sum(eps(1:nO-1))
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else
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Eaux(iEns) = 0d0
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end if
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Eaux(iEns) = Eaux(iEns) + sum(occnum(:,1,iEns))*eps(nO) + sum(occnum(:,2,iEns))*eps(nO+1)
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end subroutine restricted_auxiliary_energy
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