From f636d74d04622d5f3747c5979704a7847dfcae86 Mon Sep 17 00:00:00 2001
From: LUNASEA <33978601+maki49@users.noreply.github.com>
Date: Fri, 18 Oct 2024 20:05:11 +0800
Subject: [PATCH] Fix a segfault in rhog_symmetry (#5303)

* fix a segfault in rhog_symmetry

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
---
 source/module_cell/module_symmetry/symmetry.cpp | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp
index 4cc925fedb..743f2156aa 100644
--- a/source/module_cell/module_symmetry/symmetry.cpp
+++ b/source/module_cell/module_symmetry/symmetry.cpp
@@ -1001,7 +1001,7 @@ bool Symmetry::checksym(const ModuleBase::Matrix3& s, ModuleBase::Vector3<double
     // the start atom index.
     bool no_diff = false;
     ModuleBase::Vector3<double> trans(2.0, 2.0, 2.0);
-    bool s_flag = 0;
+    bool s_flag = false;
 
     for (int it = 0; it < ntype; it++)
     {
@@ -1123,7 +1123,7 @@ bool Symmetry::checksym(const ModuleBase::Matrix3& s, ModuleBase::Vector3<double
         //the current test is successful
         if (no_diff == true)
         {
-            s_flag = 1;
+            s_flag = true;
             //save the detected translation std::vector temporarily
             trans.x = gtrans.x;
             trans.y = gtrans.y;
@@ -1560,8 +1560,8 @@ void Symmetry::rhog_symmetry(std::complex<double> *rhogtot,
     assert(nrotk <=48 );
 
     //map the gmatrix to inv
-    int* invmap = new int[nrotk];
-    this->gmatrix_invmap(kgmatrix, nrotk, invmap);
+    std::vector<int>invmap(this->nrotk, -1);
+    this->gmatrix_invmap(kgmatrix, nrotk, invmap.data());
 
 // ---------------------------------------------------
 /* This code defines a lambda function called "rotate_recip" that takes 
@@ -1629,6 +1629,7 @@ ModuleBase::timer::tick("Symmetry","group fft grids");
                     int rot_count=0;
                     for (int isym = 0; isym < nrotk; ++isym)
                     {
+                        if (invmap[isym] < 0 || invmap[isym] > nrotk) { continue; }
                         //tmp variables  
                         int ii, jj, kk=0;
                         rotate_recip(kgmatrix[invmap[isym]], tmp_gdirect0, ii, jj, kk);
@@ -1750,7 +1751,6 @@ for (int g_index = 0; g_index < group_index; g_index++)
     delete[] symflag;
     delete[] isymflag;
     delete[] table_xyz;
-    delete[] invmap;
     delete[] count_xyz;
     ModuleBase::timer::tick("Symmetry","rhog_symmetry");
 }