subroutine print_restricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, & Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD) ! Print individual energies for eDFT calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: ENuc double precision,intent(in) :: Ew double precision,intent(in) :: ET(nEns) double precision,intent(in) :: EV(nEns) double precision,intent(in) :: EJ(nEns) double precision,intent(in) :: Ex(nEns), Ec(nEns), Exc(nEns) double precision,intent(in) :: Eaux(nEns) double precision,intent(in) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns) double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns) double precision,intent(in) :: Omaux(nEns) double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) double precision,intent(in) :: E(nEns) double precision,intent(in) :: Om(nEns) ! Local variables integer :: iEns !------------------------------------------------------------------------ ! Ensemble energies !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENSEMBLE ENERGIES' write(*,'(A60)') '-------------------------------------------------' write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Kinetic energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL KINETIC ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Kinetic energy state ',iEns,': ',ET(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Potential energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL POTENTIAL ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Potential energy state ',iEns,': ',EV(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Hartree energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL HARTREE ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Hartree energy state ',iEns,': ',EJ(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Exchange energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL EXCHANGE ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Exchange energy state ',iEns,': ',Ex(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Correlation energy !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' INDIVIDUAL CORRELATION ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Correlation energy state ',iEns,': ',Ec(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Auxiliary energies !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' AUXILIARY KS ENERGIES' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') 'Auxiliary KS energy state ',iEns,': ',Eaux(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' ENSEMBLE DERIVATIVE CONTRIBUTIONS' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,*) write(*,'(A40,I2,A2,F16.10,A3)') ' x ensemble derivative state ',iEns,': ',ExDD(iEns), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' c ensemble derivative state ',iEns,': ',EcDD(iEns), ' au' write(*,'(A40,I2,A2,F16.10,A3)') ' xc ensemble derivative state ',iEns,': ',ExcDD(iEns),' au' end do write(*,'(A60)') '-------------------------------------------------' write(*,*) !------------------------------------------------------------------------ ! Total and Excitation energies !------------------------------------------------------------------------ write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' EXCITATION ENERGIES FROM AUXILIARY ENERGIES ' write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au' write(*,*) write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(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)') ' xc ensemble derivative : ',OmxcDD(iEns),' au' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' write(*,*) do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV' write(*,*) write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(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)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' write(*,*) write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') ' EXCITATION ENERGIES FROM INDIVIDUAL ENERGIES ' write(*,'(A60)') '-------------------------------------------------' do iEns=1,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au' end do write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au' write(*,*) 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)') ' xc energy contribution : ',Omxc(iEns), ' au' write(*,*) 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)') ' xc ensemble derivative : ',OmxcDD(iEns),' au' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' do iEns=2,nEns write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV, ' eV' write(*,*) 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)') ' xc energy contribution : ',Omxc(iEns)*HaToeV, ' eV' write(*,*) 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)') ' xc ensemble derivative : ',OmxcDD(iEns)*HaToeV,' eV' write(*,*) end do write(*,'(A60)') '-------------------------------------------------' write(*,*) end subroutine print_restricted_individual_energy