output to running_nscf.log for lr

Author: maki49

source/module_io/read_input_item_system.cpp

@@ -107,7 +107,7 @@ void ReadInput::item_system()
     }
     {
         Input_Item item("esolver_type");
-        item.annotation = "the energy solver: ksdft, sdft, ofdft, tddft, lj, dp";
+        item.annotation = "the energy solver: ksdft, sdft, ofdft, tddft, lj, dp, ks-lr, lr";
         read_sync_string(input.esolver_type);
         item.check_value = [](const Input_Item& item, const Parameter& para) {
             const std::vector<std::string> esolver_types = { "ksdft", "sdft", "ofdft", "tddft", "lj", "dp", "lr", "ks-lr" };
@@ -124,6 +124,12 @@ void ReadInput::item_system()
                 }
             }
         };
+        item.reset_value = [](const Input_Item& item, Parameter& para) {
+            if (para.input.esolver_type == "lr" && para.input.calculation == "scf")
+            {   // for LR-only calculation based on the ground-state, set calculation to "nscf"
+                para.input.calculation = "nscf";
+            }
+            };
         this->add_item(item);
     }
     {

source/module_io/test_serial/read_input_item_test.cpp

@@ -79,6 +79,12 @@ TEST_F(InputTest, Item_test)
         EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(0), "");
         output = testing::internal::GetCapturedStdout();
         EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
+
+        param.input.esolver_type = "lr";
+        param.input.calculation = "scf";
+        it = find_label("esolver_type", readinput.input_lists);
+        it->second.reset_value(it->second, param);
+        EXPECT_EQ(param.input.calculation, "nscf");
     }
     { // nspin
         auto it = find_label("nspin", readinput.input_lists);

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;
@@ -431,6 +407,7 @@ 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 +471,7 @@ 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;
 }
 

tests/integrate/tools/catch_properties.sh

@@ -536,10 +536,9 @@ if ! test -z "$out_current" && [ $out_current ]; then
 fi
 
 if [ $is_lr == 1 ]; then
-	lr_path=OUT.autotest/running_lr.log
 	lrns=$(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 $2}' > lr_eig.txt
+	grep -A$lrns1 "Excitation Energy" $running_path | awk 'NR > 2 && $2 ~ /^[0-9]+\.[0-9]+$/ {print $2}' > lr_eig.txt
 	lreig_tot=`sum_file lr_eig.txt`
 	echo "totexcitationenergyref $lreig_tot" >>$1
 fi