PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
Code Releases Activity

OK with ROHF

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-09-06 13:19:49 +02:00
parent 66913f9a37
commit a18dfa5545
1 changed files with 2 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
src/HF/print_ROHF.f90
View File

@ -44,11 +44,8 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
end if end if
end do end do
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) S2 = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1))),matmul(Ov,c(:,1:nO(2))))**2) S = 0.5d0*dble(nO(1) - nO(2))
S_exact = 0.5d0*dble(nO(1) - nO(2))
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
! Dump results ! Dump results
@ -90,9 +87,7 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(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(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0 write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2 write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) ' write(*,'(A45)') ' Dipole moment (Debye) '