subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA) ! 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) :: EHF double precision,intent(in) :: EcRPA double precision,intent(in) :: e(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 double precision :: HOMO double precision :: LUMO double precision :: Gap ! HOMO and LUMO HOMO = max(eGW(nO(1),1),eGW(nO(2),2)) LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2)) Gap = LUMO - HOMO ! Dump results write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*)' Unrestricted one-shot G0W0 calculation (eV)' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') & '|','#','|','e_HF up','e_HF dw','|','Sig_c up','Sig_c dw','|', & 'Z up','Z dw','|','e_QP up','e_QP dw','|' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & '|',p,'|',e(p,1)*HaToeV,e(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,'|' enddo write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',HOMO*HaToeV write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',LUMO*HaToeV write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,'(2X,A30,F15.6)') 'RPA@HF total energy =',ENuc + EHF + EcRPA write(*,'(2X,A30,F15.6)') 'RPA@HF correlation energy =',EcRPA write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*) end subroutine print_UG0W0