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https://github.com/pfloos/quack
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auxiliary energies
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@ -18,6 +18,5 @@
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double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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! double precision,parameter :: Cx1 = - 0.904d0*(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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@ -6,19 +6,19 @@
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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666 HF
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RMFL20
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666 HF
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0000 0.00000
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0.0000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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@ -337,7 +337,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
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end subroutine GOK_RKS
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@ -1,5 +1,5 @@
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subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
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Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
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! Print individual energies for eDFT calculation
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@ -16,8 +16,10 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
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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) :: Eaux(nEns)
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double precision,intent(in) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
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double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(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) :: Om(nEns)
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@ -103,6 +105,19 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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! Auxiliary energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' AUXILIARY KS ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',Eaux(iEns),' au'
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end do
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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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@ -124,7 +139,32 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' INDIVIDUAL AND EXCITATION ENERGIES'
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write(*,'(A60)') ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
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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)') ' 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)') ' xc ensemble derivative : ',OmxcDD(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Om(iEns)+OmxcDD(iEns))*HaToeV,' eV'
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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)') ' 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)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' EXCITATION ENERGIES FROM INDIVIDUAL ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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42
src/eDFT/restricted_auxiliary_energy.f90
Normal file
42
src/eDFT/restricted_auxiliary_energy.f90
Normal file
@ -0,0 +1,42 @@
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subroutine restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
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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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! 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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! Doubly-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) + 2d0*eps(nO+1)
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end subroutine restricted_auxiliary_energy
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@ -1,5 +1,5 @@
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subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
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nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
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nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
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! Compute individual energies as well as excitation energies
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@ -18,12 +18,14 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nO,nV
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: eps(nBas)
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double precision,intent(in) :: Pw(nBas,nBas)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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@ -45,8 +47,10 @@ 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 :: Eaux(nEns)
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double precision :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
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double precision :: Omx(nEns), Omc(nEns), Omxc(nEns)
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double precision :: Omaux(nEns)
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double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
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double precision,external :: trace_matrix
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@ -106,6 +110,15 @@ 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 auxiliary energies
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!------------------------------------------------------------------------
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call restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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@ -147,6 +160,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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Omc(iEns) = Ec(iEns) - Ec(1)
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Omxc(iEns) = Exc(iEns) - Exc(1)
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Omaux(iEns) = Eaux(iENs) - Eaux(1)
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OmxDD(iEns) = ExDD(iEns) - ExDD(1)
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OmcDD(iEns) = EcDD(iEns) - EcDD(1)
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OmxcDD(iEns) = ExcDD(iEns) - ExcDD(1)
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@ -158,7 +173,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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!------------------------------------------------------------------------
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call print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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Eaux(:),ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),Omaux,OmxDD(:),OmcDD(:),OmxcDD(:))
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end subroutine restricted_individual_energy
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