subroutine print_evRGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF,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 integer,intent(in) :: nSCF double precision,intent(in) :: Conv double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: Sig(nBas) double precision,intent(in) :: eGF(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 = eGF(LUMO) - eGF(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' Self-consistent evGF2 calculation' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_HF (eV)','|','Sig_GF2 (eV)','|','Z','|','e_GF2 (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,F15.6,1X,A1,1X)') & '|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',Z(p),'|',eGF(p)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'evRGF2 HOMO energy =',eGF(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evRGF2 LUMO energy =',eGF(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evRGF2 HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'evRGF2 total energy =',ENuc + ERHF + Ec,' au' write(*,'(2X,A60,F15.6,A3)') 'evRGF2 correlation energy =',Ec,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine