diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/module_lr/operator_casida/operator_lr_exx.h index ec39cc788c..f36964d74b 100644 --- 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 index 356cead404..58a900fe11 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -137,6 +137,7 @@ void Exx_LRI::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)