From 85c7bf60eeb1b9d9a46cb85186eef9491ec4ba5d Mon Sep 17 00:00:00 2001
From: maki49 <1579492865@qq.com>
Date: Mon, 24 Feb 2025 22:01:03 +0800
Subject: [PATCH] fix a bug about hcontainer in exx nscf
---
source/module_ri/RI_2D_Comm.hpp | 6 ------
1 file changed, 6 deletions(-)
diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp
index 055ea914ef..f40e6f59d4 100644
--- a/source/module_ri/RI_2D_Comm.hpp
+++ b/source/module_ri/RI_2D_Comm.hpp
@@ -263,12 +263,6 @@ void RI_2D_Comm::add_HexxR(
cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell)
: cell));
hamilt::BaseMatrix* HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z);
- if (HlocR == nullptr)
- { // add R to HContainer
- hamilt::AtomPair
tmp(iat0, iat1, R.x, R.y, R.z, &pv);
- hR.insert_pair(tmp);
- HlocR = hR.find_matrix(iat0, iat1, R.x, R.y, R.z);
- }
auto row_indexes = pv.get_indexes_row(iat0);
auto col_indexes = pv.get_indexes_col(iat1);
const RI::Tensor& HexxR = (Tdata)alpha * Hs_tmpB.second;