From 7219dda33b97e41ee022438d4b25d3cdf109e4c5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 29 Sep 2016 22:34:40 +0200 Subject: [PATCH] Corrected S2 in davidson --- src/Davidson/diagonalization_hs2.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 7ebf222b..e250c7d3 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -270,7 +270,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s ! ----------------------- do k=1,N_st_diag - s2(k) = u_dot_v(U(1,k,iter+1), S(1,k,iter+1), sze) + s2(k) = u_dot_v(U(1,k,iter+1), S(1,k,iter+1), sze) + S_z2_Sz enddo do k=1,N_st_diag