optimize LR log

deepmodeling · Nov 8, 2024 · 6225505 · 6225505
1 parent 33f5bad
commit 6225505
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Showing 2 changed files with 26 additions and 46 deletions.
diff --git a/source/module_base/global_file.cpp b/source/module_base/global_file.cpp
@@ -153,28 +153,18 @@ void ModuleBase::Global_File::make_dir_out(
 #endif
     }
 
-    std::stringstream ss,ss1;
-
-    // mohan add 2010-09-12
-    if(out_alllog)
-    {
-	    ss << "running_" << calculation << "_" << rank + 1;
-	    open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
-        #if defined(__CUDA) || defined(__ROCM)
-        open_log(GlobalV::ofs_device, "device" + std::to_string(rank), calculation, restart);
-        #endif
-    }
-    else
-    {
-	    if(rank==0)
-	    {
-		    ss << "running_" << calculation;
-		    open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
-            #if defined(__CUDA) || defined(__ROCM)
-            open_log(GlobalV::ofs_device, "device", calculation, restart);
-            #endif
-	    }
-    }
+    auto open_running_log = [&](const std::string& keyword)
+        {
+            std::stringstream ss;
+            ss << "running_" << keyword;
+            if (out_alllog) { ss << "_" << rank + 1; }
+            open_log(GlobalV::ofs_running, ss.str(), keyword, restart);
+#if defined(__CUDA) || defined(__ROCM)
+            open_log(GlobalV::ofs_device, "device" + std::to_string(rank), calculation, restart);
+#endif
+        };
+    // if linear response solver only, open running_lr.log. else, open running_calculation.log
+    if (out_alllog || rank == 0) { open_running_log(PARAM.inp.esolver_type == "lr" ? "lr" : calculation); }
 
     if(rank==0)
     {
@@ -242,27 +232,18 @@ void ModuleBase::Global_File::close_all_log(const int rank, const bool out_alllo
 // NAME : ofs_build
 //----------------------------------------------------------
 
-	// mohan update 2011-01-13
-    std::stringstream ss;
-	if(out_alllog)
-	{
-    	ss << "running_" << calculation << "_cpu" << rank << ".log";
-    	close_log(GlobalV::ofs_running,ss.str());
-        #if defined(__CUDA) || defined(__ROCM)
-        close_log(GlobalV::ofs_device, "device" + std::to_string(rank));
-        #endif
-	}
-	else
-	{
-		if(rank==0)
-		{
-    		ss << "running_" << calculation << ".log";
-    		close_log(GlobalV::ofs_running,ss.str());
-            #if defined(__CUDA) || defined(__ROCM)
-            close_log(GlobalV::ofs_device, "device");
-            #endif
-		}
-	}
+    auto close_running_log = [&](const std::string& keyword)
+        {
+            std::stringstream ss;
+            ss << "running_" << keyword;
+            if (out_alllog) { ss << "_" << rank + 1; }
+            close_log(GlobalV::ofs_running, ss.str());
+#if defined(__CUDA) || defined(__ROCM)
+            close_log(GlobalV::ofs_device, "device" + std::to_string(rank));
+#endif
+        };
+    // mohan update 2011-01-13
+    if (out_alllog || rank == 0) { close_running_log(PARAM.inp.esolver_type == "lr" ? "lr" : calculation); }
 
     if (rank==0)
     {

diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -46,9 +46,6 @@ void LR::ESolver_LR<double>::move_exx_lri(std::shared_ptr<Exx_LRI<std::complex<d
 template<>void LR::ESolver_LR<double>::set_gint() { this->gint_ = &this->gint_g_;this->gint_g_.gridt = &this->gt_; }
 template<>void LR::ESolver_LR<std::complex<double>>::set_gint() { this->gint_ = &this->gint_k_; this->gint_k_.gridt = &this->gt_; }
 
-inline double getreal(std::complex<double> x) { return x.real(); }
-inline double getreal(double x) { return x; }
-
 inline void redirect_log(const bool& out_alllog)
 {
     GlobalV::ofs_running.close();
@@ -431,6 +428,7 @@ template <typename T, typename TR>
 void LR::ESolver_LR<T, TR>::runner(int istep, UnitCell& cell)
 {
     ModuleBase::TITLE("ESolver_LR", "runner");
+    ModuleBase::timer::tick("ESolver_LR", "runner");
     //allocate 2-particle state and setup 2d division
     this->setup_eigenvectors_X();
     this->pelec->ekb.create(nspin, this->nstates);
@@ -494,6 +492,7 @@ void LR::ESolver_LR<T, TR>::runner(int istep, UnitCell& cell)
             for (int is = 0;is < nspin;++is) { read_states(spin_types[is], this->pelec->ekb.c + is * nstates, this->X[is].template data<T>(), nloc_per_band, nstates); }
         }
     }
+    ModuleBase::timer::tick("ESolver_LR", "runner");
     return;
 }