subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA) ! Print one-electron energies and other stuff for G0T0 implicit none include 'parameters.h' integer,intent(in) :: nBas,nO double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: e(nBas) double precision,intent(in) :: SigT(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eGW(nBas) integer :: p,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 if(nBas >= LUMO) then Gap = eGW(LUMO) - eGW(HOMO) else Gap = 0d0 end if ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) ' 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)','|','Sigma_T (eV)','|','Z','|','e_QP (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,'|',e(p)*HaToeV,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A40,F15.6)') 'G0T0 HOMO energy (eV) :',eGW(HOMO)*HaToeV write(*,'(2X,A40,F15.6)') 'G0T0 LUMO energy (eV) :',eGW(LUMO)*HaToeV write(*,'(2X,A40,F15.6)') 'G0T0 HOMO-LUMO gap (eV) :',Gap*HaToeV write(*,*)'-------------------------------------------------------------------------------' ! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (singlet) =',EcRPA(1) ! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (triplet) =',EcRPA(2) ! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2) ! write(*,'(2X,A40,F15.6)') 'RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2) ! write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine print_G0T0