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Fix: symmetry prec mismatch between real and reciprocal space lattice #5623

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Merged
merged 2 commits into from
Nov 27, 2024
Merged

Fix: symmetry prec mismatch between real and reciprocal space lattice #5623

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6507b57
Fix: symmetry prec mismatch between real and reciprocal space lattice
dyzheng Nov 27, 2024
d345eba
Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-devel…
dyzheng Nov 27, 2024
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2 changes: 1 addition & 1 deletion source/module_cell/module_symmetry/symmetry.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -423,7 +423,7 @@ int Symmetry::standard_lat(

Symm_Other::right_hand_sense(a, b, c);
ModuleBase::GlobalFunc::ZEROS(cel_const, 6);
const double small = 1.0e-5;
const double small = PARAM.inp.symmetry_prec;

//---------------------------
// 1. alpha == beta == gamma
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2 changes: 1 addition & 1 deletion source/module_cell/module_symmetry/symmetry_basic.cpp
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Expand Up @@ -73,7 +73,7 @@ double Symmetry_Basic::check_diff(const double& x1, const double& x2)const
double diff = x1 - x2;
diff = fmod(diff + 100,1);
//for reasons of safety
if(fabs(diff - 1.0) < epsilon * 0.5)
if(fabs(diff - 1.0) < epsilon)
{
diff = 0;
}
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