From c3bbbd60ded73cd3f217adf389380768aa696479 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Wed, 4 Nov 2015 11:37:13 +0100 Subject: [PATCH] corrected bug in H_u_0_mrcc and get_s2_u0 --- plugins/MRCC_Utils/davidson.irp.f | 2 +- src/Determinants/s2.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 9216877c..f1cff31a 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -577,7 +577,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate) do ni=1,Nint ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) end do - if(ext <= 4) then + if(ext == 4) then org_i = sort_idx(i) org_j = sort_idx(j) call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f index c11b2161..252810f3 100644 --- a/src/Determinants/s2.irp.f +++ b/src/Determinants/s2.irp.f @@ -189,7 +189,7 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2) do ni=1,N_int ext += popcnt(xor(sorted(ni,i), sorted(ni,j))) end do - if(ext <= 4) then + if(ext == 4) then org_i = sort_idx(i) org_j = sort_idx(j)