Enable the support of singular number of electrions in DeepKS orbital label (#5793)

Liu-RX · web-flow · commit f1b20615d74f · 2025-01-03T08:48:41.000+08:00
diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
@@ -69,7 +69,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
 
         if (PARAM.inp.deepks_bandgap)
         {
-            const int nocc = PARAM.inp.nelec / 2;
+            const int nocc = (PARAM.inp.nelec+1) / 2;
             std::vector<double> o_tot(nks);
             for (int iks = 0; iks < nks; ++iks)
             {

Original file line number	Diff line number	Diff line change
`@@ -69,7 +69,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,`
`69`	`69`
`70`	`70`	`if (PARAM.inp.deepks_bandgap)`
`71`	`71`	`{`
`72`		`- const int nocc = PARAM.inp.nelec / 2;`
	`72`	`+ const int nocc = (PARAM.inp.nelec+1) / 2;`
`73`	`73`	`std::vector<double> o_tot(nks);`
`74`	`74`	`for (int iks = 0; iks < nks; ++iks)`
`75`	`75`	`{`