Fix a DeePKS bug. (#6155)

ErjieWu · web-flow · commit 8c397d9036d3 · 2025-04-20T16:24:35.000+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
@@ -64,6 +64,8 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
     {
         // this part is for integrated test of deepks
         // so it is printed no matter even if deepks_out_labels is not used
+        DeePKS_domain::update_dmr(kvec_d, dm->get_DMK_vector(), ucell, orb, *ParaV, GridD, dmr);
+        
         DeePKS_domain::cal_pdm<
             TK>(init_pdm, inlmax, lmaxd, inl2l, inl_index, kvec_d, dmr, phialpha, ucell, orb, GridD, *ParaV, pdm);
 

Original file line number	Diff line number	Diff line change
`@@ -64,6 +64,8 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,`
`64`	`64`	`{`
`65`	`65`	`// this part is for integrated test of deepks`
`66`	`66`	`// so it is printed no matter even if deepks_out_labels is not used`
	`67`	`+ DeePKS_domain::update_dmr(kvec_d, dm->get_DMK_vector(), ucell, orb, *ParaV, GridD, dmr);`
	`68`	`+`
`67`	`69`	`DeePKS_domain::cal_pdm<`
`68`	`70`	`TK>(init_pdm, inlmax, lmaxd, inl2l, inl_index, kvec_d, dmr, phialpha, ucell, orb, GridD, *ParaV, pdm);`
`69`	`71`