quack/src/QuAcK/print_evGF2.f90

subroutine print_evGF2(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 evGF2 calculation'
  write(*,*)'-------------------------------------------'
  write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
            '|','#','|','e_HF (eV)','|','e_evGF2 (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)') 'evGF2  HOMO      energy (eV):',eGF2(HOMO)*HaToeV
  write(*,'(2X,A27,F15.6)') 'evGF2  LUMO      energy (eV):',eGF2(LUMO)*HaToeV
  write(*,'(2X,A27,F15.6)') 'evGF2  HOMO-LUMO gap    (eV):',Gap*HaToeV
  write(*,*)'-------------------------------------------'
  write(*,*)

end subroutine print_evGF2