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https://github.com/pfloos/quack
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print energies
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a5163dbbcb
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@ -19,6 +19,6 @@
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00000 0.00000
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0.50000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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64 0.0000001 T 5 1 1
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64 0.0000001 T 5 1 1
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@ -93,7 +93,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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write(*,*)
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '*******************************************************************'
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write(*,*) '* Exchange rung *'
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write(*,*) '* EXCHANGE RUNG *'
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write(*,*) '*******************************************************************'
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write(*,*) '*******************************************************************'
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call select_rung(x_rung,x_DFA)
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call select_rung(x_rung,x_DFA)
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@ -102,7 +102,7 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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write(*,*)
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write(*,*)
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write(*,*) '*******************************************************************'
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write(*,*) '*******************************************************************'
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write(*,*) '* Correlation rung *'
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write(*,*) '* CORRELATION RUNG *'
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write(*,*) '*******************************************************************'
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write(*,*) '*******************************************************************'
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call select_rung(c_rung,c_DFA)
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call select_rung(c_rung,c_DFA)
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@ -326,6 +326,6 @@ subroutine GOK_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
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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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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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AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),E(:),Om(:))
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,E(:),Om(:))
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end subroutine GOK_RKS
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end subroutine GOK_RKS
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@ -1,4 +1,4 @@
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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subroutine print_restricted_individual_energy(nEns,Ew,EwGOC,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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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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! Print individual energies for eDFT calculation
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! Print individual energies for eDFT calculation
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@ -9,6 +9,8 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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! Input variables
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! Input variables
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integer,intent(in) :: nEns
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integer,intent(in) :: nEns
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double precision,intent(in) :: Ew
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double precision,intent(in) :: EwGOC
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: ET(nEns)
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double precision,intent(in) :: EV(nEns)
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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) :: EJ(nEns)
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@ -23,12 +25,24 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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integer :: iEns
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integer :: iEns
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!------------------------------------------------------------------------
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! Ensemble energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENSEMBLE ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au'
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write(*,'(A44,F16.10,A3)') ' GOC Ensemble energy: ',EwGOC,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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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(*,'(A50)') ' 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,': ',ET(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au'
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@ -41,7 +55,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' 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,': ',EV(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au'
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@ -54,7 +68,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' 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,': ',EJ(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',EJ(iEns),' au'
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@ -67,7 +81,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' 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,': ',Ex(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',Ex(iEns),' au'
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@ -80,7 +94,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' 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,': ',Ec(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',Ec(iEns),' au'
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@ -93,7 +107,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' Derivative discontinuities (DD) '
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write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS'
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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(*,*)
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write(*,*)
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@ -109,7 +123,7 @@ subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,
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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(*,'(A50)') ' Individual and excitation energies '
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write(*,'(A60)') ' INDIVIDUAL AND EXCITATION 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)') ' Individual energy state ',iEns,': ',E(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' au'
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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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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,E,Om)
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nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om)
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! Compute individual energies as well as excitation energies
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! Compute individual energies as well as excitation energies
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@ -37,8 +37,11 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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double precision,intent(in) :: FxHF(nBas,nBas)
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double precision,intent(in) :: FxHF(nBas,nBas)
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double precision,intent(in) :: Fc(nBas,nBas)
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double precision,intent(in) :: Fc(nBas,nBas)
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double precision :: Ew
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! Local variables
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! Local variables
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double precision :: EwGOC
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double precision :: ET(nEns)
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double precision :: ET(nEns)
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double precision :: EV(nEns)
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double precision :: EV(nEns)
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double precision :: EJ(nEns)
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double precision :: EJ(nEns)
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@ -123,6 +126,15 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
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+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
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end do
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end do
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!------------------------------------------------------------------------
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! Total energy with ghost-interaction correction
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!------------------------------------------------------------------------
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EwGOC = 0d0
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do iEns=1,nEns
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EwGOC = EwGOC + wEns(iEns)*E(iEns)
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end do
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Excitation energies
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! Excitation energies
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -145,8 +157,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Dump results
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! Dump results
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call print_restricted_individual_energy(nEns,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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call print_restricted_individual_energy(nEns,Ew,EwGOC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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end subroutine restricted_individual_energy
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end subroutine restricted_individual_energy
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