diff --git a/src/HF/print_ROHF.f90 b/src/HF/print_ROHF.f90 index 21a91ba..eec0196 100644 --- a/src/HF/print_ROHF.f90 +++ b/src/HF/print_ROHF.f90 @@ -77,15 +77,15 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EHF,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EHF + ENuc,' au' + write(*,'(A40,1X,F16.10,A3)') ' ROHF energy: ',EHF + ENuc,' au' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV' - write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV' - write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy:',HOMO(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy:',LUMO(1)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV' - write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV' - write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO b energy:',HOMO(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO b energy:',LUMO(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOb-LUMOb gap:',Gap(2)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0 write(*,'(A40,1X,F16.6)') ' :',S2 diff --git a/src/HF/print_UHF.f90 b/src/HF/print_UHF.f90 index 46a0551..a2a280d 100644 --- a/src/HF/print_UHF.f90 +++ b/src/HF/print_UHF.f90 @@ -88,7 +88,7 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole) write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV' write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV' - write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV' + write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOb-LUMOb gap:',Gap(2)*HatoeV,' eV' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0