subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM) ! Print one-electron energies and other stuff for evGW implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) integer,intent(in) :: nSCF 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) :: Conv 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 :: HOMO(nspin) double precision :: LUMO(nspin) double precision :: Gap(nspin) ! HOMO and LUMO do ispin=1,nspin if(nO(ispin) > 0) then HOMO(ispin) = eGW(nO(ispin),ispin) LUMO(ispin) = eGW(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eGW(1,ispin) Gap(ispin) = 0d0 end if end do ! Dump results write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A20,I1,A1,I1,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation' elseif(nSCF < 100) then write(*,'(1X,A20,I2,A1,I2,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation' else write(*,'(1X,A20,I3,A1,I3,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation' end if 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,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF HOMO energy = ',maxval(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF LUMO energy = ',minval(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF HOMO-LUMO gap = ',(minval(LUMO)-maxval(HOMO))*HaToeV,' eV' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW total energy = ',ENuc + EUHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW correlation energy = ',EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW total energy = ',ENuc + EUHF + sum(EcGM),' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW correlation energy = ',sum(EcGM),' au' write(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' write(*,*) end subroutine