Improve output of H and S matrices: output matrices when the self-consistent iteration steps reach scf_nmax, even if the charge density doesn't converge. (#4147)

LiuXiaohui123321 · abacus-ustc · web-flow · commit 7fdd771af37e · 2024-05-10T22:35:45.000+08:00
Co-authored-by: liuxiaohui &lt;liuxiaohui@ustc.edu.cn&gt;
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])
         {

Original file line number	Diff line number	Diff line change
`@@ -819,7 +819,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)`
`819`	`819`	`ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");`
`820`	`820`
`821`	`821`	`// print Hamiltonian and Overlap matrix`
`822`		`- if (this->conv_elec)`
	`822`	`+ if (this->conv_elec \|\| iter == GlobalV::SCF_NMAX)`
`823`	`823`	`{`
`824`	`824`	`if (!GlobalV::GAMMA_ONLY_LOCAL && hsolver::HSolverLCAO<TK>::out_mat_hs[0])`
`825`	`825`	`{`