subroutine print_G0F2(nBas,nO,eHF,Sig,eGF2,Z,ENuc,ERHF,Ec) ! 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) :: Sig(nBas) double precision,intent(in) :: eGF2(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: Ec integer :: p 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,A15,1X,A1,1X,A10,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_G0F2 (eV)','|','Z','|' 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,F10.6,1X,A1,1X)') & '|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|' enddo write(*,*)'--------------------------------------------------------------------------' write(*,'(2X,A30,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV write(*,'(2X,A30,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV write(*,'(2X,A30,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'--------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'G0F2 total energy :',ENuc + ERHF + Ec,' au' write(*,'(2X,A30,F15.6,A3)') 'G0F2 correlation energy:',Ec,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine print_G0F2