2020-07-02 14:27:38 +02:00
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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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2020-07-02 15:40:30 +02:00
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Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
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2020-07-02 14:27:38 +02:00
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! Print individual energies for eDFT calculation
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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) :: nEns
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double precision,intent(in) :: ENuc
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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) :: EV(nspin,nEns)
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double precision,intent(in) :: EJ(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) :: Eaux(nspin,nEns)
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2020-07-04 13:19:45 +02:00
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double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nsp,nEns)
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2020-07-02 14:27:38 +02:00
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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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! Local variables
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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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2021-11-29 23:32:49 +01:00
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
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2020-07-02 14:27:38 +02:00
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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2021-11-01 21:51:02 +01:00
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!------------------------------------------------------------------------
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! Individual energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' INDIVIDUAL TOTAL 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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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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! Kinetic energy
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!------------------------------------------------------------------------
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2021-11-29 23:32:49 +01:00
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL KINETIC 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)') ' Kinetic energy state ',iEns,': ',sum(ET(:,iEns)),' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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! Potential energy
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!------------------------------------------------------------------------
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2021-11-29 23:32:49 +01:00
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL POTENTIAL 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)') ' Potential energy state ',iEns,': ',sum(EV(:,iEns)),' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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! Hartree energy
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!------------------------------------------------------------------------
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2021-11-29 23:32:49 +01:00
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL HARTREE 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)') ' Hartree energy state ',iEns,': ',sum(EJ(:,iEns)),' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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! Exchange energy
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!------------------------------------------------------------------------
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2021-11-29 23:32:49 +01:00
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL EXCHANGE 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)') ' Exchange energy state ',iEns,': ',sum(Ex(:,iEns)),' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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! Correlation energy
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!------------------------------------------------------------------------
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2021-11-29 23:32:49 +01:00
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' INDIVIDUAL CORRELATION 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)') ' Correlation energy state ',iEns,': ',sum(Ec(:,iEns)),' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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2020-07-02 14:27:38 +02:00
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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,': ',sum(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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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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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)') ' 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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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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!------------------------------------------------------------------------
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2020-07-02 22:15:29 +02:00
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! Total Energy and IP and EA
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2020-07-02 14:27:38 +02:00
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!------------------------------------------------------------------------
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2021-11-29 13:11:01 +01:00
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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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(*,*)
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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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write(*,*)
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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(*,*)
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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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write(*,*)
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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2021-11-25 17:45:48 +01:00
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write(*,'(A60)') '-------------------------------------------------'
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2021-11-29 13:11:01 +01:00
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES '
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2021-11-23 09:17:13 +01:00
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write(*,'(A60)') '-------------------------------------------------'
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2021-11-29 23:32:49 +01:00
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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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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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2021-11-23 09:17:13 +01:00
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do iEns=2,nEns
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au'
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write(*,*)
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2021-11-29 23:32:49 +01:00
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! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
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! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
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! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns), ' au'
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! write(*,*)
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2021-11-23 09:17:13 +01:00
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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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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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2021-11-10 09:48:33 +01:00
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2021-11-23 09:17:13 +01:00
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV'
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write(*,*)
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2021-11-29 23:32:49 +01:00
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! write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
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! write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
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! write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV'
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! write(*,*)
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2021-11-23 09:17:13 +01:00
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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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2021-11-25 17:45:48 +01:00
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write(*,*)
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2021-11-23 09:17:13 +01:00
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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2020-07-02 14:27:38 +02:00
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end subroutine print_unrestricted_individual_energy
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