Fix: Remove redundant vdw calculations (#1487)

* Fix: Remove redundant vdw calculations * Vdw: Add timer
deepmodeling · Nov 9, 2022 · 7fd881d · 7fd881d
1 parent 7df238e
commit 7fd881d
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Showing 4 changed files with 23 additions and 6 deletions.
diff --git a/source/module_vdw/vdwd2.cpp b/source/module_vdw/vdwd2.cpp
@@ -5,13 +5,15 @@
 //==========================================================
 
 #include "module_vdw/vdwd2.h"
+#include "module_base/timer.h"
 
 namespace vdw
 {
 
 void Vdwd2::cal_energy()
 {
     ModuleBase::TITLE("Vdwd2", "energy");
+    ModuleBase::timer::tick("Vdwd2", "energy");
     para_.initset(ucell_);
     energy_ = 0;
 
@@ -28,11 +30,13 @@ void Vdwd2::cal_energy()
     };
     index_loops(energy);
     energy_ *= para_.scaling();
+    ModuleBase::timer::tick("Vdwd2", "energy");
 }
 
 void Vdwd2::cal_force()
 {
     ModuleBase::TITLE("Vdwd2", "force");
+    ModuleBase::timer::tick("Vdwd2", "force");
     para_.initset(ucell_);
     force_.clear();
     force_.resize(ucell_.nat);
@@ -55,11 +59,13 @@ void Vdwd2::cal_force()
     std::for_each(force_.begin(), force_.end(), [&](ModuleBase::Vector3<double> &f) {
         f *= para_.scaling() / ucell_.lat0;
     });
+    ModuleBase::timer::tick("Vdwd2", "force");
 }
 
 void Vdwd2::cal_stress()
 {
     ModuleBase::TITLE("Vdwd2", "stress");
+    ModuleBase::timer::tick("Vdwd2", "stress");
     para_.initset(ucell_);
     stress_.Zero();
 
@@ -83,6 +89,7 @@ void Vdwd2::cal_stress()
 
     index_loops(stress);
     stress_ *= para_.scaling() / ucell_.omega;
+    ModuleBase::timer::tick("Vdwd2", "stress");
 }
 
 } // namespace vdw
diff --git a/source/module_vdw/vdwd3.cpp b/source/module_vdw/vdwd3.cpp
@@ -9,6 +9,7 @@
 #include "module_base/constants.h"
 #include "module_base/element_name.h"
 #include "module_base/global_function.h"
+#include "module_base/timer.h"
 
 namespace vdw
 {
@@ -78,6 +79,7 @@ std::vector<double> Vdwd3::atom_kind()
 void Vdwd3::cal_energy()
 {
     ModuleBase::TITLE("Vdwd3", "cal_energy");
+    ModuleBase::timer::tick("Vdwd3", "cal_energy");
     init();
 
     int ij;
@@ -235,11 +237,13 @@ void Vdwd3::cal_energy()
         pbc_three_body(iz_, lat_, xyz_, rep_cn_, cc6ab, eabc);
     }
     energy_ = (-para_.s6() * e6 - para_.s18() * e8 - eabc) * 2;
+    ModuleBase::timer::tick("Vdwd3", "cal_energy");
 }
 
 void Vdwd3::cal_force()
 {
     ModuleBase::TITLE("Vdwd3", "cal_force");
+    ModuleBase::timer::tick("Vdwd3", "cal_force");
     init();
 
     force_.clear();
@@ -254,11 +258,14 @@ void Vdwd3::cal_force()
 
     for (size_t iat = 0; iat != ucell_.nat; iat++)
         force_[iat] = -2.0 * g[iat];
+
+    ModuleBase::timer::tick("Vdwd3", "cal_force");
 }
 
 void Vdwd3::cal_stress()
 {
     ModuleBase::TITLE("Vdwd3", "cal_stress");
+    ModuleBase::timer::tick("Vdwd3", "cal_stress");
     init();
 
     std::vector<ModuleBase::Vector3<double>> g;
@@ -272,6 +279,7 @@ void Vdwd3::cal_stress()
                                   2.0 * smearing_sigma(1, 0), 2.0 * smearing_sigma(1, 1), 2.0 * smearing_sigma(1, 2),
                                   2.0 * smearing_sigma(2, 0), 2.0 * smearing_sigma(2, 1), 2.0 * smearing_sigma(2, 2))
               / ucell_.omega;
+    ModuleBase::timer::tick("Vdwd3", "cal_stress");
 }
 
 void Vdwd3::get_c6(int iat, int jat, double nci, double ncj, double &c6)

diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp
@@ -144,11 +144,12 @@ void Force_Stress_LCAO::getForceStress(
         if(isforce)
         {
             force_vdw.create(nat,3);
+            const std::vector<ModuleBase::Vector3<double>> &force_vdw_temp = vdw_solver->get_force();
             for(int iat=0; iat<GlobalC::ucell.nat; ++iat)
             {
-                force_vdw(iat,0) = vdw_solver->get_force()[iat].x;
-                force_vdw(iat,1) = vdw_solver->get_force()[iat].y;
-                force_vdw(iat,2) = vdw_solver->get_force()[iat].z;
+                force_vdw(iat,0) = force_vdw_temp[iat].x;
+                force_vdw(iat,1) = force_vdw_temp[iat].y;
+                force_vdw(iat,2) = force_vdw_temp[iat].z;
             }
         }
         if(isstress)

diff --git a/source/src_pw/forces.cpp b/source/src_pw/forces.cpp
@@ -44,11 +44,12 @@ void Forces::init(ModuleBase::matrix& force, const ModuleBase::matrix& wg, const
     auto vdw_solver = vdw::make_vdw(GlobalC::ucell, INPUT);
     if (vdw_solver != nullptr)
     {
+        const std::vector<ModuleBase::Vector3<double>> &force_vdw_temp = vdw_solver->get_force();
         for (int iat = 0; iat < GlobalC::ucell.nat; ++iat)
         {
-            force_vdw(iat, 0) = vdw_solver->get_force()[iat].x;
-            force_vdw(iat, 1) = vdw_solver->get_force()[iat].y;
-            force_vdw(iat, 2) = vdw_solver->get_force()[iat].z;
+            force_vdw(iat, 0) = force_vdw_temp[iat].x;
+            force_vdw(iat, 1) = force_vdw_temp[iat].y;
+            force_vdw(iat, 2) = force_vdw_temp[iat].z;
         }
         if (GlobalV::TEST_FORCE)
         {