small fix in LR

maki49 · Sep 27, 2024 · 3afeb3e · 3afeb3e
1 parent ba0cb21
commit 3afeb3e
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Showing 3 changed files with 6 additions and 3 deletions.
diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -20,12 +20,14 @@
 template<>
 void LR::ESolver_LR<double>::move_exx_lri(std::shared_ptr<Exx_LRI<double>>& exx_ks)
 {
+    ModuleBase::TITLE("ESolver_LR<double>", "move_exx_lri");
     this->exx_lri = exx_ks;
     exx_ks = nullptr;
 }
 template<>
 void LR::ESolver_LR<std::complex<double>>::move_exx_lri(std::shared_ptr<Exx_LRI<std::complex<double>>>& exx_ks)
 {
+    ModuleBase::TITLE("ESolver_LR<complex>", "move_exx_lri");
     this->exx_lri = exx_ks;
     exx_ks = nullptr;
 }
@@ -128,7 +130,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
 #endif
 {
     redirect_log(inp.out_alllog);
-    ModuleBase::TITLE("ESolver_LR", "ESolver_LR");
+    ModuleBase::TITLE("ESolver_LR", "ESolver_LR(KS)");
 
     if (this->input.lr_solver == "spectrum") {
         throw std::invalid_argument("when lr_solver==spectrum, esolver_type must be set to `lr` to skip the KS calculation.");
@@ -226,7 +228,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
 #endif
 {
     redirect_log(inp.out_alllog);
-    ModuleBase::TITLE("ESolver_LR", "ESolver_LR");
+    ModuleBase::TITLE("ESolver_LR", "ESolver_LR(from scratch)");
     // xc kernel
     this->xc_kernel = inp.xc_kernel;
     std::transform(xc_kernel.begin(), xc_kernel.end(), xc_kernel.begin(), tolower);

diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/module_lr/operator_casida/operator_lr_exx.h
@@ -66,7 +66,7 @@ namespace LR
         const int& naos;
         const int& nocc;
         const int& nvirt;
-        const double& alpha;
+        const double alpha = 1.0;   //(allow non-ref constant)
         const bool cal_dm_trans = false;
         const bool tdm_sym = false; ///< whether transition density matrix is symmetric
         const K_Vectors& kv;

diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp
@@ -137,6 +137,7 @@ void Exx_LRI<Tdata>::cal_exx_ions(const bool write_cv)
 			list_As_Vs.first, list_As_Vs.second[0],
 			{{"writable_Vws",true}});
 	this->cv.Vws = LRI_CV_Tools::get_CVws(Vs);
+	if (write_cv && GlobalV::MY_RANK == 0) { LRI_CV_Tools::write_Vs_abf(Vs, PARAM.globalv.global_out_dir + "Vs"); }
 	this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold);
 
 	if(PARAM.inp.cal_force || PARAM.inp.cal_stress)