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https://github.com/pfloos/quack
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46 lines
1.4 KiB
Fortran
46 lines
1.4 KiB
Fortran
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subroutine print_G0F2(nBas,nO,eHF,eGF2)
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! Print one-electron energies and other stuff for G0F2
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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) :: eHF(nBas)
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double precision,intent(in) :: eGF2(nBas)
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integer :: x
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eGF2(LUMO)-eGF2(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------'
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write(*,*)' Frequency-dependent G0F2 calculation'
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write(*,*)'-------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|'
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write(*,*)'-------------------------------------------'
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do x=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------'
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write(*,*)
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end subroutine print_G0F2
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