subroutine print_GF2(nBas,nO,nSCF,Conv,eHF,eGF2) ! Print one-electron energies and other stuff for GF2 implicit none include 'parameters.h' integer,intent(in) :: nBas,nO,nSCF double precision,intent(in) :: Conv,eHF(nBas),eGF2(nBas) integer :: x,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF2(LUMO)-eGF2(HOMO) ! Dump results write(*,*)'-------------------------------------------' write(*,*)' Frequency-dependent diagonal GF2 calculation' write(*,*)'-------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','e_GF2 (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,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------' write(*,'(2X,A27,F15.6)') 'GF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV write(*,'(2X,A27,F15.6)') 'GF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV write(*,'(2X,A27,F15.6)') 'GF2 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'-------------------------------------------' write(*,*) end subroutine print_GF2