Improve output of H and S matrices: output matrices when the self-con…

…sistent iteration steps reach scf_nmax, even if the charge density doesn't converge. (#4147) Co-authored-by: liuxiaohui <liuxiaohui@ustc.edu.cn>
deepmodeling · May 10, 2024 · 7fdd771 · 7fdd771
1 parent 98f8ae9
commit 7fdd771
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -819,7 +819,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
     ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");
 
     // print Hamiltonian and Overlap matrix
-    if (this->conv_elec)
+    if (this->conv_elec || iter == GlobalV::SCF_NMAX)
     {
         if (!GlobalV::GAMMA_ONLY_LOCAL && hsolver::HSolverLCAO<TK>::out_mat_hs[0])
         {