Refactor: external_stress in dp/lj (#5831)

deepmodeling · Jan 8, 2025 · 8d2a79f · 8d2a79f
1 parent 8407ee9
commit 8d2a79f
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Showing 3 changed files with 4 additions and 10 deletions.
diff --git a/source/module_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp
@@ -136,15 +136,15 @@ void ESolver_DP::cal_stress(UnitCell& ucell, ModuleBase::matrix& stress)
 {
     stress = dp_virial;
 
+    ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
+
     // external stress
     double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;
     double external_stress[3] = {PARAM.inp.press1, PARAM.inp.press2, PARAM.inp.press3};
     for (int i = 0; i < 3; i++)
     {
         stress(i, i) -= external_stress[i] / unit_transform;
     }
-
-    ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
 }
 
 void ESolver_DP::after_all_runners(UnitCell& ucell)

diff --git a/source/module_esolver/esolver_gets.cpp b/source/module_esolver/esolver_gets.cpp
@@ -72,12 +72,6 @@ void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
                                  two_center_bundle_,
                                  orb_);
 
-    // 4) initialize the density matrix
-    // DensityMatrix is allocated here, DMK is also initialized here
-    // DMR is not initialized here, it will be constructed in each before_scf
-    dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)
-        ->init_DM(&this->kv, &(this->pv), inp.nspin);
-
     ModuleBase::timer::tick("ESolver_GetS", "before_all_runners");
 }
 

diff --git a/source/module_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp
@@ -104,15 +104,15 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
     {
         stress = lj_virial;
 
+        ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
+
         // external stress
         double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;
         double external_stress[3] = {PARAM.inp.press1, PARAM.inp.press2, PARAM.inp.press3};
         for (int i = 0; i < 3; i++)
         {
             stress(i, i) -= external_stress[i] / unit_transform;
         }
-
-        ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
     }
 
     void ESolver_LJ::after_all_runners(UnitCell& ucell)