compatible with exx_iter_finish

1041176461 · 1041176461 · commit ebfdadcf8a15 · 2024-11-06T19:35:03.000+08:00
diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp
@@ -199,12 +199,14 @@ void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv, const Uni
         {
             chgmix.close_kerker_gg0();
         }
+        this->dm_last_step = dynamic_cast<const elecstate::ElecStateLCAO<T>*>(&elec)->get_DM();
         conv_esolver = this->exx_after_converge(
             hamilt,
             *dynamic_cast<const elecstate::ElecStateLCAO<T>*>(&elec)->get_DM(),
             kv,
             PARAM.inp.nspin,
             iter,
+            istep,
             elec.f_en.etot,
             scf_ene_thr);
     }

Original file line number	Diff line number	Diff line change
`@@ -199,12 +199,14 @@ void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv, const Uni`
`199`	`199`	`{`
`200`	`200`	`chgmix.close_kerker_gg0();`
`201`	`201`	`}`
	`202`	`+ this->dm_last_step = dynamic_cast<const elecstate::ElecStateLCAO<T>*>(&elec)->get_DM();`
`202`	`203`	`conv_esolver = this->exx_after_converge(`
`203`	`204`	`hamilt,`
`204`	`205`	`dynamic_cast<const elecstate::ElecStateLCAO<T>>(&elec)->get_DM(),`
`205`	`206`	`kv,`
`206`	`207`	`PARAM.inp.nspin,`
`207`	`208`	`iter,`
	`209`	`+ istep,`
`208`	`210`	`elec.f_en.etot,`
`209`	`211`	`scf_ene_thr);`
`210`	`212`	`}`