Fix: bug of cal_ux (deepmodeling#5165)

* Fix bug of cal_ux * update results
Qianruipku · Sep 24, 2024 · fb5beba · fb5beba
1 parent ca5cc95
commit fb5beba
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -213,7 +213,7 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
 
     //! cal_ux should be called before init_scf because
     //! the direction of ux is used in noncoline_rho
-    if (PARAM.inp.nspin == 4 && PARAM.globalv.domag)
+    if (PARAM.inp.nspin == 4)
     {
         GlobalC::ucell.cal_ux();
     }

diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -165,7 +165,7 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
     // cal_ux should be called before init_scf because
     // the direction of ux is used in noncoline_rho
     //=========================================================
-    if (PARAM.inp.nspin == 4 && PARAM.globalv.domag)
+    if (PARAM.inp.nspin == 4)
     {
         GlobalC::ucell.cal_ux();
     }

diff --git a/tests/integrate/140_PW_15_SO/result.ref b/tests/integrate/140_PW_15_SO/result.ref
@@ -1,3 +1,3 @@
-etotref -1668.616835067548
-etotperatomref -834.3084175338
-totaltimeref 6.35
+etotref -1668.616833271131
+etotperatomref -834.3084166356
+totaltimeref 5.15