subroutine print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA) ! Print one-electron energies and other stuff for UG0T0 implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: ENuc double precision,intent(in) :: EUHF double precision,intent(in) :: EcGM double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: SigT(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: eGT(nBas,nspin) integer :: p integer :: ispin double precision :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = eGT(nO(ispin),ispin) LUMO(ispin) = eGT(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eGT(1,ispin) Gap(ispin) = 0d0 end if end do ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' Unrestricted 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(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au' write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine