subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) ! Print one-electron energies and other stuff for G0W0 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) :: EcRPA double precision,intent(in) :: EcGM(nspin) double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: SigC(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin) integer :: p integer :: ispin double precision :: eHOMO(nspin) double precision :: eLUMO(nspin) double precision :: Gap ! HOMO and LUMO do ispin=1,nspin eHOMO(ispin) = maxval(eGW(1:nO(ispin),ispin)) eLUMO(ispin) = minval(eGW(nO(ispin)+1:nBas,ispin)) end do Gap = minval(eLUMO) -maxval(eHOMO) ! Dump results write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,*)' G0W0@UHF calculation ' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') & '|',' ','|','e_HF (eV) ','|','Sig_GW (eV) ','|','Z ','|','e_GW (eV) ','|' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|' 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,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' end do write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF HOMO energy = ',maxval(eHOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF LUMO energy = ',minval(eLUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF HOMO-LUMO gap = ',Gap*HaToeV,' eV' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF correlation energy = ',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF total energy = ',ENuc + EUHF + sum(EcGM),' au' write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF correlation energy = ',sum(EcGM),' au' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,*) end subroutine