subroutine print_evGTeh(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGT,EcRPA,EcGM) ! Print one-electron energies and other stuff for evGTeh implicit none include 'parameters.h' integer,intent(in) :: nBas,nO,nSCF double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: Conv double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: SigC(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eGT(nBas) double precision,intent(in) :: EcRPA double precision,intent(in) :: EcGM integer :: p,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,A3,I1,A12)')' Self-consistent evG',nSCF,'Teh',nSCF,' calculation' else write(*,'(1X,A21,I2,A3,I2,A12)')' Self-consistent evG',nSCF,'Teh',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_c (eV)','|','Z','|','e_QP (eV)','|' write(*,*)'-------------------------------------------------------------------------------' do p=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)') & '|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'evGTeh HOMO energy:',eGT(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGTeh LUMO energy:',eGT(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'evGTeh HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A30,F15.6,A3)') 'RPA@evGTeh total energy :',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@evGTeh correlation energy:',EcRPA,' au' write(*,'(2X,A30,F15.6,A3)') 'GM@evGTeh total energy :',ENuc + ERHF + EcGM,' au' write(*,'(2X,A30,F15.6,A3)') 'GM@evGTeh correlation energy:',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine