small fix in LR

maki49 · Sep 27, 2024 · 26178c9 · 26178c9
1 parent ba0cb21
commit 26178c9
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Showing 2 changed files with 2 additions and 1 deletion.
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)