Fix: bug of PR #3299 (#3304)

dyzheng · dyzheng · web-flow · commit 80f546f3b7f2 · 2023-12-06T13:59:41.000+08:00
* Perf: save HR for spin-up and spin-down both in hamilt_lcao for delta_spin

* fix: bug of nspin2 and hse

* fix: useless debug info

* Fix: reallocate hR when HamiltLCAO::refresh

---------

Co-authored-by: dyzheng &lt;zhengdy@bjaisi.com&gt;
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -404,6 +404,7 @@ void HamiltLCAO<TK, TR>::refresh()
             // operator has changed, resize hRS2
             this->hRS2.resize(this->hR->get_nnr() * 2); 
         }
+        this->hR->allocate(this->hRS2.data(), 0);
     }
 }
 

Original file line number	Diff line number	Diff line change
`@@ -404,6 +404,7 @@ void HamiltLCAO<TK, TR>::refresh()`
`404`	`404`	`// operator has changed, resize hRS2`
`405`	`405`	`this->hRS2.resize(this->hR->get_nnr() * 2);`
`406`	`406`	`}`
	`407`	`+ this->hR->allocate(this->hRS2.data(), 0);`
`407`	`408`	`}`
`408`	`409`	`}`
`409`	`410`