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https://github.com/pfloos/quack
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looking for bug
This commit is contained in:
parent
f1bb7b3d86
commit
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@ -22,8 +22,8 @@
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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@ -247,7 +247,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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end if
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end if
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! Build Coulomb repulsion
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!------------------------------------------------------------------------
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! Compute Hxc potential and Fock operator
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!------------------------------------------------------------------------
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! Compute Hartree potential
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do ispin=1,nspin
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do ispin=1,nspin
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call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI(:,:,:,:),J(:,:,ispin))
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@ -266,6 +270,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
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call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
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! Build Fock operator
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! Build Fock operator
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do ispin=1,nspin
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do ispin=1,nspin
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin) + Fc(:,:,ispin)
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F(:,:,ispin) = Hc(:,:) + J(:,:,ispin) + J(:,:,mod(ispin,2)+1) + Fx(:,:,ispin) + Fc(:,:,ispin)
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end do
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end do
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@ -325,7 +330,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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EV(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),V(:,:)))
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EV(ispin) = trace_matrix(nBas,matmul(Pw(:,:,ispin),V(:,:)))
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end do
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end do
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! Coulomb energy
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! Hartree energy
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call unrestricted_hartree_energy(nBas,Pw,J,EH)
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call unrestricted_hartree_energy(nBas,Pw,J,EH)
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@ -333,8 +338,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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do ispin=1,nspin
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do ispin=1,nspin
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call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
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call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
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Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)&
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Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin), &
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,Cx_choice,doNcentered)
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Cx_choice,doNcentered)
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end do
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end do
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! Correlation energy
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! Correlation energy
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@ -358,6 +363,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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end do
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end do
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write(*,*)'------------------------------------------------------------------------------------------'
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write(*,*)'------------------------------------------------------------------------------------------'
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! End of SCF loop
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! End of SCF loop
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -1,5 +1,5 @@
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subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
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subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E, &
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Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
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Om,Omx,Omc,Omaux,OmxDD,OmcDD)
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! Print individual energies for eDFT calculation
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! Print individual energies for eDFT calculation
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@ -13,14 +13,19 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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double precision,intent(in) :: Ew
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double precision,intent(in) :: Ew
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double precision,intent(in) :: ET(nspin,nEns)
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double precision,intent(in) :: ET(nspin,nEns)
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double precision,intent(in) :: EV(nspin,nEns)
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double precision,intent(in) :: EV(nspin,nEns)
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double precision,intent(in) :: EJ(nsp,nEns)
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double precision,intent(in) :: EH(nsp,nEns)
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double precision,intent(in) :: Ex(nspin,nEns), Ec(nsp,nEns), Exc(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) :: Eaux(nspin,nEns)
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double precision,intent(in) :: Eaux(nspin,nEns)
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double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nsp,nEns)
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double precision,intent(in) :: ExDD(nspin,nEns)
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double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns)
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double precision,intent(in) :: EcDD(nsp,nEns)
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double precision,intent(in) :: Omaux(nEns)
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double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: Omx(nEns)
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double precision,intent(in) :: Omc(nEns)
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double precision,intent(in) :: Omaux(nEns)
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double precision,intent(in) :: OmxDD(nEns)
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double precision,intent(in) :: OmcDD(nEns)
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double precision,intent(in) :: Om(nEns)
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double precision,intent(in) :: Om(nEns)
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! Local variables
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! Local variables
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@ -55,66 +60,66 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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! Kinetic energy
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! Kinetic energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES'
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write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',sum(ET(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',sum(ET(:,iEns)),' au'
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! end do
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Potential energy
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! Potential energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES'
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write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',sum(EV(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',sum(EV(:,iEns)),' au'
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! end do
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Hartree energy
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! Hartree energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES'
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write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',sum(EJ(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',sum(EH(:,iEns)),' au'
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! end do
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Exchange energy
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! Exchange energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES'
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write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au'
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! end do
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Correlation energy
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! Correlation energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES'
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write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au'
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! end do
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Auxiliary energies
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! Auxiliary energies
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@ -140,7 +145,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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write(*,*)
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write(*,*)
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write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns)), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns)), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',sum(EcDD(:,iEns)), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',sum(EcDD(:,iEns)), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',sum(ExcDD(:,iEns)),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',sum(ExDD(:,iEns))+sum(EcDD(:,iEns)),' au'
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end do
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -154,22 +159,22 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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do iEns=2,nEns
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxcDD(iEns),' au'
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au'
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write(*,*)
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au'
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write(*,*)
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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write(*,*)
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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write(*,*)
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write(*,*)
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end do
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end do
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@ -179,34 +184,34 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES '
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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do iEns=1,nEns
|
||||||
! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||||
! end do
|
end do
|
||||||
! write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
do iEns=2,nEns
|
do iEns=2,nEns
|
||||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au'
|
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omx(iEns)+Omc(iEns), ' au'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iENs),' au'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns),' au'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|
||||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV'
|
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
|
||||||
! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omx(iEns)+Omc(iEns))*HaToeV, ' eV'
|
||||||
! write(*,*)
|
write(*,*)
|
||||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
|
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
end do
|
end do
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
|
|||||||
@ -19,8 +19,6 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
double precision :: aC
|
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
double precision,intent(out) :: Ec(nsp,nEns)
|
double precision,intent(out) :: Ec(nsp,nEns)
|
||||||
|
|||||||
@ -16,8 +16,6 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
|
|||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
double precision :: aC
|
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
double precision,intent(out) :: Ec(nsp,nEns)
|
double precision,intent(out) :: Ec(nsp,nEns)
|
||||||
|
|||||||
@ -36,10 +36,10 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||||
|
|
||||||
double precision,intent(in) :: J(nBas,nBas,nspin)
|
double precision,intent(inout):: J(nBas,nBas,nspin)
|
||||||
double precision,intent(in) :: Fx(nBas,nBas,nspin)
|
double precision,intent(inout):: Fx(nBas,nBas,nspin)
|
||||||
double precision,intent(in) :: FxHF(nBas,nBas,nspin)
|
double precision,intent(inout):: FxHF(nBas,nBas,nspin)
|
||||||
double precision,intent(in) :: Fc(nBas,nBas,nspin)
|
double precision,intent(inout):: Fc(nBas,nBas,nspin)
|
||||||
double precision,intent(in) :: Ew
|
double precision,intent(in) :: Ew
|
||||||
double precision,intent(in) :: occnum(nBas,nspin,nEns)
|
double precision,intent(in) :: occnum(nBas,nspin,nEns)
|
||||||
integer,intent(in) :: Cx_choice
|
integer,intent(in) :: Cx_choice
|
||||||
@ -50,23 +50,23 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
|
|
||||||
double precision :: ET(nspin,nEns)
|
double precision :: ET(nspin,nEns)
|
||||||
double precision :: EV(nspin,nEns)
|
double precision :: EV(nspin,nEns)
|
||||||
double precision :: EJ(nsp,nEns)
|
double precision :: EH(nsp,nEns)
|
||||||
double precision :: Ex(nspin,nEns)
|
double precision :: Ex(nspin,nEns)
|
||||||
double precision :: Ec(nsp,nEns)
|
double precision :: Ec(nsp,nEns)
|
||||||
double precision :: Exc(nEns)
|
double precision :: LZH(nsp)
|
||||||
double precision :: LZH(nspin)
|
|
||||||
double precision :: LZx(nspin)
|
double precision :: LZx(nspin)
|
||||||
double precision :: LZc(nspin)
|
double precision :: LZc(nsp)
|
||||||
double precision :: LZHxc(nspin)
|
|
||||||
double precision :: Eaux(nspin,nEns)
|
double precision :: Eaux(nspin,nEns)
|
||||||
|
|
||||||
double precision :: ExDD(nspin,nEns)
|
double precision :: ExDD(nspin,nEns)
|
||||||
double precision :: EcDD(nsp,nEns)
|
double precision :: EcDD(nsp,nEns)
|
||||||
double precision :: ExcDD(nsp,nEns)
|
|
||||||
|
|
||||||
double precision :: Omx(nEns),Omc(nEns),Omxc(nEns)
|
double precision :: OmH(nEns)
|
||||||
|
double precision :: Omx(nEns)
|
||||||
|
double precision :: Omc(nEns)
|
||||||
double precision :: Omaux(nEns)
|
double precision :: Omaux(nEns)
|
||||||
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
|
double precision :: OmxDD(nEns)
|
||||||
|
double precision :: OmcDD(nEns)
|
||||||
|
|
||||||
double precision,external :: trace_matrix
|
double precision,external :: trace_matrix
|
||||||
|
|
||||||
@ -97,21 +97,21 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
! Kinetic energy
|
! Kinetic energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
! do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
! do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
! ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
|
ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:)))
|
||||||
! end do
|
end do
|
||||||
! end do
|
end do
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Potential energy
|
! Potential energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
! do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
! do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
! EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
|
EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:)))
|
||||||
! end do
|
end do
|
||||||
! end do
|
end do
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Individual Hartree energy
|
! Individual Hartree energy
|
||||||
@ -121,50 +121,67 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
|
|
||||||
|
if(doNcentered) then
|
||||||
|
|
||||||
! if(doNcentered) then
|
EH(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||||
!
|
EH(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||||
! EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
|
+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
EH(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||||
!
|
|
||||||
! EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
|
||||||
! + kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
|
|
||||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
|
||||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
|
||||||
!
|
|
||||||
! EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
|
|
||||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
|
||||||
! else
|
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
! EJ(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
|
EH(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||||
! LZH(ispin) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
EH(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||||
|
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||||
|
EH(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||||
|
|
||||||
! EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
end if
|
||||||
! + trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
|
|
||||||
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
|
||||||
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
|
||||||
|
|
||||||
! EJ(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
|
|
||||||
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
|
||||||
! end if
|
|
||||||
|
|
||||||
! end do
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Individual Hartree energy
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
do ispin=1,nspin
|
|
||||||
LZH(ispin) = -0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1)+Pw(:,:,2),J(:,:,ispin)))
|
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
! Levy-Zahariev shif for Hartree
|
||||||
|
|
||||||
|
if(doNcentered) then
|
||||||
|
|
||||||
|
! Do I need to scale this term?
|
||||||
|
! LZH(:) = 0d0
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
! LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||||
|
! LZH(2) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||||
|
! - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||||
|
! LZH(3) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||||
|
|
||||||
|
LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1))) &
|
||||||
|
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||||
|
LZH(2) = 0d0
|
||||||
|
! print*,- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1)+Pw(:,:,2),J(:,:,2)))
|
||||||
|
print*,- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2)))
|
||||||
|
print*,- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||||
|
LZH(3) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||||
|
|
||||||
|
print*,LZH(3)
|
||||||
|
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Individual exchange energy
|
! Individual exchange energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
do iEns=1,nEns
|
||||||
|
do ispin=1,nspin
|
||||||
|
call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||||
|
P(:,:,ispin,iEns),FxHF(:,:,ispin),rho(:,ispin,iEns),drho(:,:,ispin,iEns), &
|
||||||
|
Ex(ispin,iEns),Cx_choice,doNcentered)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Levy-Zahariev shif for exchange
|
||||||
|
|
||||||
do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
||||||
Pw(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered, &
|
Pw(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered, &
|
||||||
@ -175,14 +192,14 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
! Individual correlation energy
|
! Individual correlation energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
|
do iEns=1,nEns
|
||||||
|
call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
|
||||||
|
end do
|
||||||
|
|
||||||
|
! Levy-Zahariev shif for correlation
|
||||||
|
|
||||||
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,doNcentered,LZc)
|
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,doNcentered,LZc)
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Individual exchange-correlation energy
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
LZHxc(:) = LZH(:) + LZx(:) + LZc(:)
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute auxiliary energies
|
! Compute auxiliary energies
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -194,31 +211,33 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
do ispin=1,nspin
|
do ispin=1,nspin
|
||||||
|
|
||||||
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
|
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
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end do
|
end do
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call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,EcDD)
|
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,EcDD)
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||||||
|
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ExcDD(1,:) = ExDD(1,:) + EcDD(1,:)
|
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ExcDD(2,:) = EcDD(2,:)
|
|
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ExcDD(3,:) = ExDD(2,:) + EcDD(3,:)
|
|
||||||
|
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!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
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||||||
! Total energy
|
! Total energy
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
! do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
! Exc(iEns) = sum(Ex(:,iEns)) + sum(Ec(:,iEns))
|
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
||||||
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
|
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
|
||||||
! + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(ExcDD(:,iEns))
|
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||||
! end do
|
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||||
|
end do
|
||||||
|
|
||||||
|
print*,E
|
||||||
|
|
||||||
do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
E(iEns) = sum(Eaux(:,iEns)) + sum(LZHxc(:)) + sum(ExcDD(:,iEns))
|
E(iEns) = sum(Eaux(:,iEns)) &
|
||||||
|
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||||
|
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
print*,E
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Excitation energies
|
! Excitation energies
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -226,16 +245,14 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
Om(iEns) = E(iEns) - E(1)
|
Om(iEns) = E(iEns) - E(1)
|
||||||
|
|
||||||
! Omx(iEns) = sum(Ex(:,iEns)) - sum(Ex(:,1))
|
OmH(iEns) = sum(EH(:,iEns)) - sum(EH(:,1))
|
||||||
! Omc(iEns) = sum(Ec(:,iEns)) - sum(Ec(:,1))
|
Omx(iEns) = sum(Ex(:,iEns)) - sum(Ex(:,1))
|
||||||
! Omxc(iEns) = Exc(iEns) - Exc(1)
|
Omc(iEns) = sum(Ec(:,iEns)) - sum(Ec(:,1))
|
||||||
|
|
||||||
Omaux(iEns) = sum(Eaux(:,iEns)) - sum(Eaux(:,1))
|
Omaux(iEns) = sum(Eaux(:,iEns)) - sum(Eaux(:,1))
|
||||||
|
|
||||||
OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1))
|
OmxDD(iEns) = sum(ExDD(:,iEns)) - sum(ExDD(:,1))
|
||||||
OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1))
|
OmcDD(iEns) = sum(EcDD(:,iEns)) - sum(EcDD(:,1))
|
||||||
OmxcDD(iEns) = sum(ExcDD(:,iEns)) - sum(ExcDD(:,1))
|
|
||||||
|
|
||||||
|
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -243,7 +260,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||||||
! Dump results
|
! Dump results
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
|
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,Omx,Omc,Omaux,OmxDD,OmcDD)
|
||||||
Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
|
|
||||||
|
|
||||||
end subroutine unrestricted_individual_energy
|
end subroutine unrestricted_individual_energy
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user