From 1803f1d4548f35b06ff1e2913baead3891ac2d52 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Fri, 17 Nov 2023 11:58:55 +0100 Subject: [PATCH] fixed bug in S^2 --- src/HF/print_GHF.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/HF/print_GHF.f90 b/src/HF/print_GHF.f90 index 1eab043..4b3deba 100644 --- a/src/HF/print_GHF.f90 +++ b/src/HF/print_GHF.f90 @@ -272,7 +272,7 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S) Sz = 0.5d0 * (Na - Nb) Sz2 = Sz*Sz + nonco_z - S2 = 0.5d0 * (Na + Nb) * (Sz + 1.d0) + nonco_z + contam_ghf + S2 = Sz2 + 0.5d0 * (Na + Nb) + contam_ghf print *, 'Sz, Sz^2 = ', Sz, Sz2 print *, 'S^2 = ', S2