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https://github.com/pfloos/quack
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96 lines
4.0 KiB
Fortran
96 lines
4.0 KiB
Fortran
subroutine print_individual_energy(nEns,EJ,Ex,Ec,EcDD,E,Om)
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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) :: EJ(nsp,nEns)
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double precision,intent(in) :: Ex(nspin,nEns)
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double precision,intent(in) :: Ec(nsp,nEns)
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double precision,intent(in) :: EcDD(nsp,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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! Hartree energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' 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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!------------------------------------------------------------------------
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! Exchange energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' 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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!------------------------------------------------------------------------
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! Correlation energy
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' 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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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Derivative discontinuities (DD) '
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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 part of DD ',iEns,': ',sum(EcDD(:,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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! Total and Excitation energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A50)') ' Individual and excitation 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),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns),' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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end subroutine print_individual_energy
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