From 6507b574f417038af77e5364b8036550e663f49b Mon Sep 17 00:00:00 2001 From: dyzheng Date: Wed, 27 Nov 2024 04:58:28 +0000 Subject: [PATCH] Fix: symmetry prec mismatch between real and reciprocal space lattice --- source/module_cell/module_symmetry/symmetry.cpp | 2 +- source/module_cell/module_symmetry/symmetry_basic.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/module_cell/module_symmetry/symmetry.cpp index 743f2156aa..bc3f4c21e6 100644 --- a/source/module_cell/module_symmetry/symmetry.cpp +++ b/source/module_cell/module_symmetry/symmetry.cpp @@ -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 diff --git a/source/module_cell/module_symmetry/symmetry_basic.cpp b/source/module_cell/module_symmetry/symmetry_basic.cpp index 432ac76826..f0c7cd9314 100644 --- a/source/module_cell/module_symmetry/symmetry_basic.cpp +++ b/source/module_cell/module_symmetry/symmetry_basic.cpp @@ -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; }