diff --git a/source/module_base/mymath.cpp b/source/module_base/mymath.cpp
index 7a04750db6..d5c5e1d22d 100644
--- a/source/module_base/mymath.cpp
+++ b/source/module_base/mymath.cpp
@@ -1,6 +1,9 @@
 #include "mymath.h"
 
 #include "timer.h"
+#include <algorithm> // For std::sort
+#include <vector>
+#include <utility> // For std::pair
 
 namespace ModuleBase
 {
@@ -14,11 +17,13 @@ void heapAjust(double *r, int *ind, int s, int m)
 
     for (j = 2 * s; j <= m; j *= 2)
     {
-        if (j < m && (r[j] < r[j + 1]))
+        if (j < m && (r[j] < r[j + 1])) {
             j++;
+}
 
-        if (!(rc < r[j]))
+        if (!(rc < r[j])) {
             break;
+}
 
         r[s] = r[j];
 
@@ -36,32 +41,32 @@ void heapAjust(double *r, int *ind, int s, int m)
 void heapsort(const int n, double *r, int *ind)
 {
     ModuleBase::timer::tick("mymath", "heapsort");
-    int i = 0, ic = 0;
-    double rc = 0.0;
-
     if (ind[0] == 0)
     {
-        for (i = 0; i < n; i++)
+        for (int i = 0; i < n; i++)
         {
             ind[i] = i;
         }
     }
 
-    for (i = n / 2; i >= 0; i--)
+    std::vector<std::pair<double, int>> pairs(n);
+    for (int i = 0; i < n; ++i)
     {
-        heapAjust(r, ind, i, n - 1);
+        pairs[i] = {r[i], ind[i]};
     }
 
-    for (i = n - 1; i > 0; i--)
+    // 使用 std::sort 对 pairs 按照 r 的值进行排序
+    std::sort(pairs.begin(), pairs.end(), [](const std::pair<double, int>& a, const std::pair<double, int>& b) {
+        return a.first < b.first;
+    });
+
+    // 将排序结果写回 r 和 ind 数组
+    for (int i = 0; i < n; ++i)
     {
-        rc = r[0];
-        r[0] = r[i];
-        r[i] = rc;
-        ic = ind[0];
-        ind[0] = ind[i];
-        ind[i] = ic;
-        heapAjust(r, ind, 0, i - 1);
+        r[i] = pairs[i].first;
+        ind[i] = pairs[i].second;
     }
+
     ModuleBase::timer::tick("mymath", "heapsort");
     return;
 }
@@ -94,12 +99,14 @@ void hpsort(int n, double *ra, int *ind)
 
     if (ind[0] == 0)
     {
-        for (i = 1; i <= n; i++)
+        for (i = 1; i <= n; i++) {
             ind[i - 1] = i;
+}
     }
 
-    if (n < 2)
+    if (n < 2) {
         return; // nothing to order
+}
 
     k = n / 2;
 
@@ -143,8 +150,9 @@ void hpsort(int n, double *ra, int *ind)
                 }
                 else if (ra[j] == ra[j + 1])
                 {
-                    if (ind[j] < ind[j + 1])
+                    if (ind[j] < ind[j + 1]) {
                         j = j + 1;
+}
                 }
             }
 
@@ -164,11 +172,13 @@ void hpsort(int n, double *ra, int *ind)
                     i = j;
                     j = j + j + 1;
                 }
-                else
+                else {
                     j = ir + 1; // set j to terminate do-while loop
+}
             }
-            else // this is the right place for rra
+            else { // this is the right place for rra
                 j = ir + 1; // set j to terminate do-while loop
+}
         }
 
         ra[i] = rra;