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QuAcK/src/eDFT/print_restricted_individual_energy.f90
Pierre-Francois Loos 954e6d2a29 RMFL20 done
2020-03-17 19:35:00 +01:00

147 lines
6.9 KiB
Fortran
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subroutine print_restricted_individual_energy(nEns,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
! Print individual energies for eDFT calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nEns
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) :: ExDD(nEns), EcDD(nEns), ExcDD(nEns)
double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(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
!------------------------------------------------------------------------
! Kinetic energy
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A50)') ' 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(*,'(A50)') ' 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(*,'(A50)') ' 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(*,'(A50)') ' 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(*,'(A50)') ' 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(*,*)
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A50)') ' Derivative discontinuities (DD) '
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(*,'(A50)') ' Individual and excitation energies '
write(*,'(A60)') '-------------------------------------------------'
do iEns=1,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' 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'
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'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
end subroutine print_restricted_individual_energy
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