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Fix: bug of cal_ux #5165

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merged 4 commits into from
Sep 24, 2024
Merged

Fix: bug of cal_ux #5165

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1dc3308
Fix bug of cal_ux
Qianruipku Sep 23, 2024
432d0fd
update results
Qianruipku Sep 23, 2024
03ce4eb
Merge branch 'develop' into hotfix
Qianruipku Sep 23, 2024
3b6fb32
Merge branch 'develop' into hotfix
Qianruipku Sep 24, 2024
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2 changes: 1 addition & 1 deletion source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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();
}
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2 changes: 1 addition & 1 deletion source/module_esolver/lcao_before_scf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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();
}
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6 changes: 3 additions & 3 deletions tests/integrate/140_PW_15_SO/result.ref
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
etotref -1668.616835067548
etotperatomref -834.3084175338
totaltimeref 6.35
etotref -1668.616833271131
etotperatomref -834.3084166356
totaltimeref 5.15
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