update

mohanchen · mohanchen · commit 7829228d9a1f · 2025-10-17T22:54:53.000+08:00
diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp
@@ -336,9 +336,10 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(
         GlobalV::ofs_running << std::endl;
     }
 
+    ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);
+
     this->save2(ucell, istep, iter, conv_esolver);
 
-    ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);
 }
 
 template <typename TR, typename Device>
diff --git a/source/source_esolver/esolver_ks_lcao_tddft.h b/source/source_esolver/esolver_ks_lcao_tddft.h
@@ -65,7 +65,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
     virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
     // mohan change update_pot to save2, 2025-10-17
-    virtual void save2(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver);
+    void save2(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver);
 
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 

Original file line number	Diff line number	Diff line change
`@@ -336,9 +336,10 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(`
`336`	`336`	`GlobalV::ofs_running << std::endl;`
`337`	`337`	`}`
`338`	`338`
	`339`	`+ ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);`
	`340`	`+`
`339`	`341`	`this->save2(ucell, istep, iter, conv_esolver);`
`340`	`342`
`341`		`- ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);`
`342`	`343`	`}`
`343`	`344`
`344`	`345`	`template <typename TR, typename Device>`