Perf: use converged occupation matrix for initial DFTU calculation in…

… MD calculation (#3837) Co-authored-by: dyzheng <zhengdy@bjaisi.com>
deepmodeling · Mar 29, 2024 · 1fa4f86 · 1fa4f86
1 parent 0dd5623
commit 1fa4f86
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -1086,6 +1086,11 @@ bool ESolver_KS_LCAO<TK, TR>::do_after_converge(int& iter)
 				iter);
 	}
 #endif // __EXX
+    if(GlobalV::dft_plus_u)
+    {
+        // use the converged occupation matrix for next MD/Relax SCF calculation
+        GlobalC::dftu.initialed_locale = true;
+    }
     return true;
 }