From eb9114bc307f71229ac0a3abb6027f8f2b770646 Mon Sep 17 00:00:00 2001
From: chengleizheng <you@example.com>
Date: Fri, 29 May 2026 16:51:16 +0800
Subject: [PATCH 1/2] Replaced ia-it nested loops with flat iat loops using
 ucell.iat2it/iat2ia lookup arrays and added #pragma omp parallel for guarded
 by #ifdef _OPENMP in runner() coord building, runner() force assignment, and
 type_map() atype assignment.

---
 source/source_esolver/esolver_dp.cpp | 46 ++++++++++++++++------------
 1 file changed, 26 insertions(+), 20 deletions(-)

diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp
index 879193e668b..2c524511ddb 100644
--- a/source/source_esolver/esolver_dp.cpp
+++ b/source/source_esolver/esolver_dp.cpp
@@ -71,18 +71,17 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
     cell[8] = ucell.latvec.e33 * ucell.lat0_angstrom;
 
     std::vector<double> coord(3 * ucell.nat, 0.0);
-    int iat = 0;
-    for (int it = 0; it < ucell.ntype; ++it)
+#ifdef _OPENMP
+#pragma omp parallel for
+#endif
+    for (int iat = 0; iat < ucell.nat; ++iat)
     {
-        for (int ia = 0; ia < ucell.atoms[it].na; ++ia)
-        {
-            coord[3 * iat] = ucell.atoms[it].tau[ia].x * ucell.lat0_angstrom;
-            coord[3 * iat + 1] = ucell.atoms[it].tau[ia].y * ucell.lat0_angstrom;
-            coord[3 * iat + 2] = ucell.atoms[it].tau[ia].z * ucell.lat0_angstrom;
-            iat++;
-        }
+        int it = ucell.iat2it[iat];
+        int ia = ucell.iat2ia[iat];
+        coord[3 * iat] = ucell.atoms[it].tau[ia].x * ucell.lat0_angstrom;
+        coord[3 * iat + 1] = ucell.atoms[it].tau[ia].y * ucell.lat0_angstrom;
+        coord[3 * iat + 2] = ucell.atoms[it].tau[ia].z * ucell.lat0_angstrom;
     }
-    assert(ucell.nat == iat);
 
 #ifdef __DPMD
     std::vector<double> f, v;
@@ -101,6 +100,9 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
     GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
                          << std::endl;
 
+#ifdef _OPENMP
+#pragma omp parallel for
+#endif
     for (int i = 0; i < ucell.nat; ++i)
     {
         dp_force(i, 0) = f[3 * i] * fact_f;
@@ -186,20 +188,24 @@ void ESolver_DP::type_map(const UnitCell& ucell)
     }
     std::cout << "\n -----------------------------------------------------------------" << std::endl;
 
-    int iat = 0;
+    // validate labels exist in DP model type map
     for (int it = 0; it < ucell.ntype; ++it)
     {
-        for (int ia = 0; ia < ucell.atoms[it].na; ++ia)
+        if (label.find(ucell.atoms[it].label) == label.end())
         {
-            if (label.find(ucell.atoms[it].label) == label.end())
-            {
-                ModuleBase::WARNING_QUIT("ESolver_DP",
-                                         "The label " + ucell.atoms[it].label + " is not found in the type map.");
-            }
-            atype[iat] = label[ucell.atoms[it].label];
-            iat++;
+            ModuleBase::WARNING_QUIT("ESolver_DP",
+                                     "The label " + ucell.atoms[it].label + " is not found in the type map.");
         }
     }
-    assert(ucell.nat == iat);
+
+    // assign atype for each atom
+#ifdef _OPENMP
+#pragma omp parallel for
+#endif
+    for (int iat = 0; iat < ucell.nat; ++iat)
+    {
+        int it = ucell.iat2it[iat];
+        atype[iat] = label[ucell.atoms[it].label];
+    }
 }
 #endif

From 006d439db0e3a8d66845a4004f059d52c4c83954 Mon Sep 17 00:00:00 2001
From: chengleizheng <you@example.com>
Date: Sun, 31 May 2026 19:18:26 +0800
Subject: [PATCH 2/2] Add default(none) to explicitly distinguish private
 variables from shared variables.

---
 source/source_esolver/esolver_dp.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp
index 2c524511ddb..baced2bbeac 100644
--- a/source/source_esolver/esolver_dp.cpp
+++ b/source/source_esolver/esolver_dp.cpp
@@ -72,7 +72,7 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
 
     std::vector<double> coord(3 * ucell.nat, 0.0);
 #ifdef _OPENMP
-#pragma omp parallel for
+#pragma omp parallel for default(none) shared(ucell, coord)
 #endif
     for (int iat = 0; iat < ucell.nat; ++iat)
     {
@@ -101,7 +101,7 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
                          << std::endl;
 
 #ifdef _OPENMP
-#pragma omp parallel for
+#pragma omp parallel for default(none) shared(ucell, f, fact_f)
 #endif
     for (int i = 0; i < ucell.nat; ++i)
     {
@@ -200,7 +200,7 @@ void ESolver_DP::type_map(const UnitCell& ucell)
 
     // assign atype for each atom
 #ifdef _OPENMP
-#pragma omp parallel for
+#pragma omp parallel for default(none) shared(ucell, label)
 #endif
     for (int iat = 0; iat < ucell.nat; ++iat)
     {