optimize LR log

Author: maki49

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 not linear response solver, open running_calculation.log. else, open running_kslr.log/running_lr.log
+    if (out_alllog || rank == 0) { open_running_log(PARAM.inp.esolver_type.find("lr") == std::string::npos ? calculation : PARAM.inp.esolver_type); }
 
     if(rank==0)
     {

source/module_lr/esolver_lrtd_lcao.cpp

@@ -46,28 +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();
-    std::stringstream   ss;
-    if (out_alllog)
-    {
-        ss << PARAM.globalv.global_out_dir << "running_lr_" << GlobalV::MY_RANK + 1 << ".log";
-        GlobalV::ofs_running.open(ss.str());
-    }
-    else
-    {
-        if (GlobalV::MY_RANK == 0)
-        {
-            ss << PARAM.globalv.global_out_dir << "running_lr.log";
-            GlobalV::ofs_running.open(ss.str());
-        }
-    }
-}
-
 inline int cal_nupdown_form_occ(const ModuleBase::matrix& wg)
 {   // only for nspin=2
     const int& nk = wg.nr / 2;
@@ -155,7 +133,6 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     , exx_info(GlobalC::exx_info)
 #endif
 {
-    redirect_log(inp.out_alllog);
     ModuleBase::TITLE("ESolver_LR", "ESolver_LR(KS)");
 
     if (this->input.lr_solver == "spectrum") {
@@ -259,7 +236,6 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
 , exx_info(GlobalC::exx_info)
 #endif
 {
-    redirect_log(inp.out_alllog);
     ModuleBase::TITLE("ESolver_LR", "ESolver_LR(from scratch)");
     // xc kernel
     this->xc_kernel = inp.xc_kernel;

tests/integrate/tools/catch_properties.sh

@@ -536,7 +536,7 @@ if ! test -z "$out_current" && [ $out_current ]; then
 fi
 
 if [ $is_lr == 1 ]; then
-	lr_path=OUT.autotest/running_lr.log
+	lr_path=OUT.autotest/running_kslr.log
 	lrns=$(get_input_key_value "lr_nstates" "INPUT")
 	lrns1=`echo "$lrns + 1" |bc`
 	grep -A$lrns1 "Excitation Energy" $lr_path | awk 'NR > 2 && $2 ~ /^[0-9]+\.[0-9]+$/ {print $2}' > lr_eig.txt