From a18dfa5545207ff862255c656697727c4a2c9fc4 Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 6 Sep 2023 13:19:49 +0200 Subject: [PATCH] OK with ROHF --- src/HF/print_ROHF.f90 | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/src/HF/print_ROHF.f90 b/src/HF/print_ROHF.f90 index e6d165b..21a91ba 100644 --- a/src/HF/print_ROHF.f90 +++ b/src/HF/print_ROHF.f90 @@ -44,11 +44,8 @@ subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole) end if end do - S2_exact = 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_exact = 0.5d0*dble(nO(1) - nO(2)) - S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2) + S2 = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) + S = 0.5d0*dble(nO(1) - nO(2)) ! 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 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 - write(*,'(A40,1X,F16.6)') ' (exact) :',S2_exact write(*,'(A40,1X,F16.6)') ' :',S2 write(*,'(A60)') '-------------------------------------------------' write(*,'(A45)') ' Dipole moment (Debye) '