PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Code Releases Activity

fix typo in ROHF print

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-09-06 13:23:25 +02:00
parent a18dfa5545
commit 4eaf01c81a
2 changed files with 8 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/HF/print_ROHF.f90
View File

@ -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)') ' <S**2> :',S2

2
src/HF/print_UHF.f90
View File

@ -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