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https://github.com/pfloos/quack
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76 lines
3.2 KiB
Fortran
76 lines
3.2 KiB
Fortran
subroutine print_RKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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! Print one- and two-electron energies and other stuff for KS calculation
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: eps(nBas)
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double precision,intent(in) :: c(nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: Ex
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double precision,intent(in) :: Ec
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double precision,intent(in) :: Ew
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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! HOMO, LUMO, and Gap
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eps(LUMO) - eps(HOMO)
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! Dump results
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew ,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ', ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO),' au'
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write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO),' au'
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write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap ,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',eps(HOMO)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap *HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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! Print results
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') ' Kohn-Sham orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:))
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' Kohn-Sham orbital energies '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eps(:))
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write(*,*)
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end subroutine print_RKS
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