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more clean up

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Pierre-Francois Loos 2021-11-30 09:37:53 +01:00
parent bde367c451
commit f1bb7b3d86
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src/eDFT/print_individual_energy.f90
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subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
! Print individual energies for eDFT calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nEns
double precision,intent(in) :: EJ(nsp,nEns)
double precision,intent(in) :: Ex(nspin,nEns)
double precision,intent(in) :: Ec(nsp,nEns)
double precision,intent(in) :: EcDD(nsp,nEns)
double precision,intent(in) :: E(nEns)
double precision,intent(in) :: Om(nEns)
! Local variables
integer :: iEns
!------------------------------------------------------------------------
! 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,': ',sum(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,': ',sum(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,': ',sum(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(*,'(A40,I2,A2,F16.10,A3)') ' Correlation part of DD ',iEns,': ',sum(EcDD(:,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'
end do
write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
end do
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
end subroutine print_individual_energy