fix problem in ML_KEDF

mohanchen · mohanchen · commit 27eae7cdcb82 · 2025-03-06T17:48:26.000+08:00
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -876,7 +876,7 @@ void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)
     // generate training data for ML-KEDF
     if (PARAM.inp.of_ml_gene_data == 1)
     {
-        this->pelec->pot->update_from_charge(this->chr, &ucell);
+        this->pelec->pot->update_from_charge(&this->chr, &ucell);
 
         ML_data ml_data;
         ml_data.set_para(this->chr.nrxx,

Original file line number	Diff line number	Diff line change
`@@ -876,7 +876,7 @@ void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)`
`876`	`876`	`// generate training data for ML-KEDF`
`877`	`877`	`if (PARAM.inp.of_ml_gene_data == 1)`
`878`	`878`	`{`
`879`		`- this->pelec->pot->update_from_charge(this->chr, &ucell);`
	`879`	`+ this->pelec->pot->update_from_charge(&this->chr, &ucell);`
`880`	`880`
`881`	`881`	`ML_data ml_data;`
`882`	`882`	`ml_data.set_para(this->chr.nrxx,`