subroutine print_qsRGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF,c,SigC,Z,ENuc,ET,EV,EJ,Ex,Ec,EqsGF,dipole) ! Print one-electron energies and other stuff for qsGF2 implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: Conv double precision,intent(in) :: thresh double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eGF(nBas) double precision,intent(in) :: c(nBas) double precision,intent(in) :: SigC(nBas,nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: ET double precision,intent(in) :: EV double precision,intent(in) :: EJ double precision,intent(in) :: Ex double precision,intent(in) :: Ec double precision,intent(in) :: EqsGF double precision,intent(in) :: dipole(ncart) ! Local variables integer :: q,ixyz,HOMO,LUMO double precision :: Gap double precision,external :: trace_matrix ! Output variables ! HOMO and LUMO HOMO = nO LUMO = HOMO + 1 Gap = eGF(LUMO)-eGF(HOMO) ! Dump results write(*,*)'-------------------------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' else write(*,'(1X,A21,I2,A2,A12)')' Self-consistent qsG',nSCF,'F2',' calculation' end if 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)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' write(*,*)'-------------------------------------------------------------------------------' do q=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)') & '|',q,'|',eHF(q)*HaToeV,'|',SigC(q,q)*HaToeV,'|',Z(q),'|',eGF(q)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'qsGF2 HOMO energy =',eGF(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsGF2 LUMO energy =',eGF(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'qsGF2 HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') ' qsGF2 total energy =',ENuc + EqsGF,' au' write(*,'(2X,A60,F15.6,A3)') ' qsGF2 exchange energy =',Ex,' au' write(*,'(2X,A60,F15.6,A3)') ' qsGF2 correlation energy =',Ec,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Dump results for final iteration if(Conv < thresh) then write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' Summary ' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au' write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au' write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGF,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' write(*,'(A32,1X,F16.10,A3)') ' qsGF2 energy: ',ENuc + EqsGF,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD write(*,'(A50)') '-----------------------------------------' write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGF2 MO coefficients' write(*,'(A50)') '---------------------------------------' call matout(nBas,nBas,c) write(*,*) write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' qsGF2 MO energies' write(*,'(A50)') '---------------------------------------' call matout(nBas,1,eGF) write(*,*) end if end subroutine