subroutine print_RG0T0eh(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM) ! Print one-electron energies and other stuff for G0W0 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 double precision,intent(in) :: EcGM double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: SigC(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eGT(nBas) integer :: p,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGT(LUMO)-eGT(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' One-shot G0T0eh 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_GTeh (eV)','|','Z','|','e_GTeh (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,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'RG0T0eh HOMO energy =',eGT(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'RG0T0eh LUMO energy =',eGT(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'RG0T0eh HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'phRPA@RG0T0eh total energy =',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@RG0T0eh correlation energy =',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@RG0T0eh total energy =',ENuc + ERHF + EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@RG0T0eh correlation energy =',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine