subroutine print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Print one-electron energies and other stuff for G0T0 implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: EcGM double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: SigT(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 if(nBas >= LUMO) then Gap = eGT(LUMO) - eGT(HOMO) else Gap = 0d0 end if ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' G0T0pp@RHF 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_GTpp (eV)','|','Z','|','e_GTpp (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,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO energy = ',eGT(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF LUMO energy = ',eGT(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (singlet) = ',EcRPA(1),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (triplet) = ',EcRPA(2),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy = ',sum(EcRPA),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcRPA),' au' write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF correlation energy = ',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF total energy = ',ENuc + ERHF + EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine