Update edm.cpp

ZhouXY-PKU · web-flow · commit 5020b40e72c8 · 2025-11-07T10:52:25.000+08:00
diff --git a/source/source_lcao/edm.cpp b/source/source_lcao/edm.cpp
@@ -31,10 +31,10 @@ elecstate::DensityMatrix<double, double> Force_LCAO<double>::cal_edm(const elecs
 #ifdef __PEXSI
     if (PARAM.inp.ks_solver == "pexsi")
     {
-        auto pes = dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec);
+        // auto pes = dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec);
         for (int ik = 0; ik < nspin; ik++)
         {
-            edm.set_DMK_pointer(ik, pes->get_DM()->pexsi_EDM[ik]);
+            edm.set_DMK_pointer(ik, pelec->dm->pexsi_EDM[ik]);
         }
         
     }

Original file line number	Diff line number	Diff line change
`@@ -31,10 +31,10 @@ elecstate::DensityMatrix<double, double> Force_LCAO<double>::cal_edm(const elecs`
`31`	`31`	`#ifdef __PEXSI`
`32`	`32`	`if (PARAM.inp.ks_solver == "pexsi")`
`33`	`33`	`{`
`34`		`- auto pes = dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec);`
	`34`	`+ // auto pes = dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec);`
`35`	`35`	`for (int ik = 0; ik < nspin; ik++)`
`36`	`36`	`{`
`37`		`- edm.set_DMK_pointer(ik, pes->get_DM()->pexsi_EDM[ik]);`
	`37`	`+ edm.set_DMK_pointer(ik, pelec->dm->pexsi_EDM[ik]);`
`38`	`38`	`}`
`39`	`39`
`40`	`40`	`}`