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https://github.com/pfloos/quack
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47 lines
1.2 KiB
Fortran
47 lines
1.2 KiB
Fortran
subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
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! Compute the HF individual energy in the unrestricted formalism
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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) :: Pw(nBas,nBas,nspin)
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double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,allocatable :: Fx(:,:,:)
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double precision,external :: trace_matrix
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integer :: iEns
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integer :: ispin
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! Output variables
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: Ex(nspin,nEns)
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! Compute HF exchange matrix
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allocate(Fx(nBas,nBas,nspin))
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do ispin=1,nspin
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call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
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LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin)))
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do iEns=1,nEns
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Ex(ispin,iEns) = - 0.5d0*trace_matrix(nBas,matmul(P(:,:,ispin,iEns),Fx(:,:,ispin)))
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end do
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end do
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end subroutine fock_exchange_individual_energy
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