subroutine print_evRGTpp(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 :: 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,'Tpp',nSCF,' calculation' else write(*,'(1X,A21,I2,A3,I2,A12)')' Self-consistent evG',nSCF,'Tpp',nSCF,' 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_GTpp (eV)','|','Z','|','e_GTpp (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,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'evRGTpp HOMO energy =',eGT(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evRGTpp LUMO energy =',eGT(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'evRGTpp HOMO-LUMO gap =',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@evRGTpp correlation energy (singlet) =',EcRPA(1),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@evRGTpp correlation energy (triplet) =',EcRPA(2),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@evRGTpp correlation energy =',sum(EcRPA),' au' write(*,'(2X,A60,F15.6,A3)') 'ppRPA@evRGTpp total energy =',ENuc + ERHF + sum(EcRPA),' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evRGTpp correlation energy =',EcGM,' au' write(*,'(2X,A60,F15.6,A3)') ' GM@evRGTpp total energy =',ENuc + ERHF + EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end subroutine