subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2,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) :: 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 evGF2 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_evGF2 (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,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'--------------------------------------------------------------------------' write(*,'(2X,A30,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV write(*,'(2X,A30,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV write(*,'(2X,A30,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'--------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'evGF2 total energy :',ENuc + ERHF + Ec,' au' write(*,'(2X,A30,F15.6,A3)') 'evGF2 correlation energy:',Ec,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine print_evGF2