subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3) ! Print one-electron energies and other stuff for GF3 implicit none include 'parameters.h' integer,intent(in) :: nBas,nO,nSCF double precision,intent(in) :: Conv,eHF(nBas),eGF3(nBas),Z(nBas) integer :: p,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF3(LUMO)-eGF3(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------' write(*,*)' Frequency-dependent diagonal evGF3 calculation' write(*,*)'-------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','Z','|','e_evGF3 (eV)','|' write(*,*)'-------------------------------------------------------------' do p=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & '|',p,'|',eHF(p)*HaToeV,'|',Z(p),'|',eGF3(p)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------' write(*,'(2X,A27,F15.6)') 'evGF3 HOMO energy (eV):',eGF3(HOMO)*HaToeV write(*,'(2X,A27,F15.6)') 'evGF3 LUMO energy (eV):',eGF3(LUMO)*HaToeV write(*,'(2X,A27,F15.6)') 'evGF3 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'-------------------------------------------------------------' write(*,*) end subroutine