subroutine print_G0F2(nBas,nO,eHF,eGF2) ! Print one-electron energies and other stuff for G0F2 implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF2(nBas) integer :: x integer :: HOMO integer :: LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF2(LUMO)-eGF2(HOMO) ! Dump results write(*,*)'-------------------------------------------' write(*,*)' Frequency-dependent G0F2 calculation' write(*,*)'-------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','e_G0F2 (eV)','|' write(*,*)'-------------------------------------------' do x=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & '|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|' enddo write(*,*)'-------------------------------------------' write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'-------------------------------------------' write(*,*) end subroutine print_G0F2