fix a segfault in LR-TDDFT when nspin=1 (deepmodeling#5652)

maki49 · Fisherd99 · commit a056a03a0dde · 2025-04-01T04:49:27.000+08:00
diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -181,7 +181,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     {
         this->psi_ks = new psi::Psi<T>(this->kv.get_nks(), this->paraC_.get_col_size(), this->paraC_.get_row_size());
         this->eig_ks.create(this->kv.get_nks(), this->nbands);
-        const int start_band = this->nocc_max - std::max(nocc[0], nocc[1]);
+        const int start_band = this->nocc_max - *std::max_element(nocc.begin(), nocc.end());
         for (int ik = 0;ik < this->kv.get_nks();++ik)
         {
             Cpxgemr2d(this->nbasis, this->nbands, &(*ks_sol.psi)(ik, 0, 0), 1, start_band + 1, ks_sol.pv.desc_wfc,

Original file line number	Diff line number	Diff line change
`@@ -181,7 +181,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol`
`181`	`181`	`{`
`182`	`182`	`this->psi_ks = new psi::Psi<T>(this->kv.get_nks(), this->paraC_.get_col_size(), this->paraC_.get_row_size());`
`183`	`183`	`this->eig_ks.create(this->kv.get_nks(), this->nbands);`
`184`		`- const int start_band = this->nocc_max - std::max(nocc[0], nocc[1]);`
	`184`	`+ const int start_band = this->nocc_max - *std::max_element(nocc.begin(), nocc.end());`
`185`	`185`	`for (int ik = 0;ik < this->kv.get_nks();++ik)`
`186`	`186`	`{`
`187`	`187`	`Cpxgemr2d(this->nbasis, this->nbands, &(*ks_sol.psi)(ik, 0, 0), 1, start_band + 1, ks_sol.pv.desc_wfc,`