subroutine print_evGTpp(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Print one-electron energies and other stuff for evGT implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nSCF double precision,intent(in) :: Conv double precision,intent(in) :: eHF(nBas) 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) :: SigT(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eGT(nBas) integer :: x,HOMO,LUMO double precision :: Gap ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGT(LUMO)-eGT(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'T',nSCF,' calculation' else write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'T',nSCF,' calculation' endif 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 x=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)') & '|',x,'|',eHF(x)*HaToeV,'|',SigT(x)*HaToeV,'|',Z(x),'|',eGT(x)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A30,F15.6)') 'evGT HOMO energy (eV):',eGT(HOMO)*HaToeV write(*,'(2X,A30,F15.6)') 'evGT LUMO energy (eV):',eGT(LUMO)*HaToeV write(*,'(2X,A30,F15.6)') 'evGT HOMO-LUMO gap (eV):',Gap*HaToeV write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au' write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 correlation energy =',EcGM,' au' write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 total energy =',ENuc + ERHF + EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine