subroutine print_qsUGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigT,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole) ! Print one-electron energies and other stuff for UG0T0 implicit none include 'parameters.h' integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) integer,intent(in) :: nSCF double precision,intent(in) :: Conv double precision,intent(in) :: thresh double precision,intent(in) :: ENuc double precision,intent(in) :: ET(nspin) double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EJ(nsp) double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: EcGM(nspin) double precision,intent(in) :: EcRPA(nspin) double precision,intent(in) :: EqsGT double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: SigT(nBas,nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: eGT(nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: dipole(ncart) 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) = eGT(nO(ispin),ispin) LUMO(ispin) = eGT(nO(ispin)+1,ispin) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 LUMO(ispin) = eGT(1,ispin) Gap(ispin) = 0d0 end if end do ! Dump results write(*,*)'-------------------------------------------------------------------------------' if(nSCF < 10) then write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'T',nSCF,' calculation' else write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',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 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,'|',SigT(p,p,1)*HaToeV,SigT(p,p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'qsUGT LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV' write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F15.6,A3)') ' qsGT total energy:',ENuc + EqsGT,' au' write(*,'(2X,A50,F15.6,A3)') ' qsGT exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A50,F15.6,A3)') ' GM@qsGT correlation energy:',sum(EcGM(:)),' au' write(*,'(2X,A50,F15.6,A3)') 'ppRPA@qsGT correlation energy:',sum(EcRPA(:)),' au' write(*,*)'-------------------------------------------' write(*,*) end subroutine print_qsUGT