diff --git a/src/eDFT/print_restricted_individual_energy.f90 b/src/eDFT/print_restricted_individual_energy.f90 deleted file mode 100644 index c67fea7..0000000 --- a/src/eDFT/print_restricted_individual_energy.f90 +++ /dev/null @@ -1,204 +0,0 @@ -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