diff --git a/src/eDFT/individual_energy.f90 b/src/eDFT/individual_energy.f90 index 025f21a..cefa131 100644 --- a/src/eDFT/individual_energy.f90 +++ b/src/eDFT/individual_energy.f90 @@ -44,7 +44,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB double precision :: EJ(nsp,nEns) double precision :: Ex(nspin,nEns) double precision :: Ec(nsp,nEns) - double precision :: EcLZ(nsp) double precision :: EcDD(nsp,nEns) double precision,external :: trace_matrix @@ -118,12 +117,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB end do -!------------------------------------------------------------------------ -! Compute Levy-Zahariev shift -!------------------------------------------------------------------------ - - call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:,:),drho(:,:,:,:),EcLZ(:)) - !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ @@ -136,7 +129,7 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB do iEns=1,nEns E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) & - + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcLZ(:)) + sum(EcDD(:,iEns)) + + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns)) end do !------------------------------------------------------------------------ @@ -151,6 +144,6 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nB ! Dump results !------------------------------------------------------------------------ - call print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om) + call print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om) end subroutine individual_energy diff --git a/src/eDFT/print_individual_energy.f90 b/src/eDFT/print_individual_energy.f90 index c82a44e..5dd4919 100644 --- a/src/eDFT/print_individual_energy.f90 +++ b/src/eDFT/print_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om) +subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om) ! Print individual energies for eDFT calculation @@ -11,7 +11,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om) double precision,intent(in) :: EJ(nsp,nEns) double precision,intent(in) :: Ex(nspin,nEns) double precision,intent(in) :: Ec(nsp,nEns) - double precision,intent(in) :: EcLZ(nsp) double precision,intent(in) :: EcDD(nsp,nEns) double precision,intent(in) :: E(nEns) double precision,intent(in) :: Om(nEns) @@ -59,15 +58,6 @@ subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om) write(*,'(A60)') '-------------------------------------------------' write(*,*) -!------------------------------------------------------------------------ -! Compute Levy-Zahariev shift -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,2X,2X,F16.10,A3)') ' Levy-Zahariev shifts: ',sum(EcLZ(:)),' au' - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ diff --git a/src/eDFT/print_restricted_individual_energy.f90 b/src/eDFT/print_restricted_individual_energy.f90 index eb1657f..45b8a3e 100644 --- a/src/eDFT/print_restricted_individual_energy.f90 +++ b/src/eDFT/print_restricted_individual_energy.f90 @@ -1,4 +1,4 @@ -subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ,ExcLZ,ExDD,EcDD,ExcDD,E,Om) +subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E,Om) ! Print individual energies for eDFT calculation @@ -12,7 +12,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ, double precision,intent(in) :: EV(nEns) double precision,intent(in) :: EJ(nEns) double precision,intent(in) :: Ex(nEns),Ec(nEns),Exc(nEns) - double precision,intent(in) :: ExLZ,EcLZ,ExcLZ double precision,intent(in) :: ExDD(nEns),EcDD(nEns),ExcDD(nEns) double precision,intent(in) :: E(nEns) double precision,intent(in) :: Om(nEns) @@ -86,17 +85,6 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExLZ,EcLZ, write(*,'(A60)') '-------------------------------------------------' write(*,*) -!------------------------------------------------------------------------ -! Compute Levy-Zahariev shift -!------------------------------------------------------------------------ - - write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,2X,2X,F16.10,A3)') ' x Levy-Zahariev shifts: ',ExLZ, ' au' - write(*,'(A40,2X,2X,F16.10,A3)') ' c Levy-Zahariev shifts: ',EcLZ, ' au' - write(*,'(A40,2X,2X,F16.10,A3)') ' xc Levy-Zahariev shifts: ',ExcLZ,' au' - write(*,'(A60)') '-------------------------------------------------' - write(*,*) - !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ diff --git a/src/eDFT/restricted_individual_energy.f90 b/src/eDFT/restricted_individual_energy.f90 index 7145834..7e58b82 100644 --- a/src/eDFT/restricted_individual_energy.f90 +++ b/src/eDFT/restricted_individual_energy.f90 @@ -43,7 +43,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri double precision :: EV(nEns) double precision :: EJ(nEns) double precision :: Ex(nEns),Ec(nEns),Exc(nEns) - double precision :: ExLZ,EcLZ,ExcLZ double precision :: ExDD(nEns),EcDD(nEns),ExcDD(nEns) double precision,external :: trace_matrix @@ -102,16 +101,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri end do -!------------------------------------------------------------------------ -! Compute Levy-Zahariev shift -!------------------------------------------------------------------------ - -! call exchange_Levy_Zahariev_shift(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),ExLZ) - -! call restricted_correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:),drho(:,:,:),EcLZ) - -! ExcLZ = ExLZ + ExLZ - !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------