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more rm LZ
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@ -44,7 +44,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
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double precision :: EJ(nsp,nEns)
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double precision :: Ex(nspin,nEns)
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double precision :: Ec(nsp,nEns)
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double precision :: EcLZ(nsp)
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double precision :: EcDD(nsp,nEns)
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double precision,external :: trace_matrix
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@ -118,12 +117,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
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end do
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:,:),drho(:,:,:,:),EcLZ(:))
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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@ -136,7 +129,7 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
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do iEns=1,nEns
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E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
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+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcLZ(:)) + sum(EcDD(:,iEns))
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+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns))
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end do
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!------------------------------------------------------------------------
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@ -151,6 +144,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB
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! Dump results
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!------------------------------------------------------------------------
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call print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
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call print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
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end subroutine individual_energy
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@ -1,4 +1,4 @@
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subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
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subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
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! Print individual energies for eDFT calculation
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@ -11,7 +11,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
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double precision,intent(in) :: EJ(nsp,nEns)
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double precision,intent(in) :: Ex(nspin,nEns)
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double precision,intent(in) :: Ec(nsp,nEns)
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double precision,intent(in) :: EcLZ(nsp)
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double precision,intent(in) :: EcDD(nsp,nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: Om(nEns)
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@ -59,15 +58,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,2X,2X,F16.10,A3)') ' Levy-Zahariev shifts: ',sum(EcLZ(:)),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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@ -1,4 +1,4 @@
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,ExcLZ,ExDD,EcDD,ExcDD,E,Om)
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E,Om)
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! Print individual energies for eDFT calculation
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@ -12,7 +12,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,
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double precision,intent(in) :: EV(nEns)
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double precision,intent(in) :: EJ(nEns)
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double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision,intent(in) :: ExLZ,EcLZ,ExcLZ
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double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: Om(nEns)
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@ -86,17 +85,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,2X,2X,F16.10,A3)') ' x Levy-Zahariev shifts: ',ExLZ, ' au'
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write(*,'(A40,2X,2X,F16.10,A3)') ' c Levy-Zahariev shifts: ',EcLZ, ' au'
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write(*,'(A40,2X,2X,F16.10,A3)') ' xc Levy-Zahariev shifts: ',ExcLZ,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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@ -43,7 +43,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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double precision :: EV(nEns)
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double precision :: EJ(nEns)
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double precision :: Ex(nEns),Ec(nEns),Exc(nEns)
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double precision :: ExLZ,EcLZ,ExcLZ
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double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns)
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double precision,external :: trace_matrix
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@ -102,16 +101,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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end do
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!------------------------------------------------------------------------
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! Compute Levy-Zahariev shift
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!------------------------------------------------------------------------
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! call exchange_Levy_Zahariev_shift(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),ExLZ)
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! call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcLZ)
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! ExcLZ = ExLZ + ExLZ
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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