Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)

Co-authored-by: dyzheng <[email protected]>
deepmodeling · Jan 30, 2024 · 9a86b0a · 9a86b0a
1 parent 2864d6e
commit 9a86b0a
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
@@ -89,7 +89,7 @@ class HamiltLCAO : public Hamilt<TK>
     // special case for NSPIN=2 , data of HR should be separated into two parts
     // save them in this->hRS2;
     std::vector<TR> hRS2;
-    int refresh_times = 0;
+    int refresh_times = 1;
 
     // sk and hk will be refactored to HamiltLCAO later
     //std::vector<TK> sk;