From c72381f9b90eab3ca09a8284ff152c5c62ca6dc7 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Tue, 19 Dec 2023 13:35:45 +0800 Subject: [PATCH 1/2] fix warning in 704_LJ_CR --- source/module_relax/relax_new/relax.cpp | 5 +++-- source/module_relax/relax_old/ions_move_basic.cpp | 3 ++- source/module_relax/relax_old/lattice_change_basic.cpp | 2 +- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/source/module_relax/relax_new/relax.cpp b/source/module_relax/relax_new/relax.cpp index 1fe0a6b98c..bf4b5d0279 100644 --- a/source/module_relax/relax_new/relax.cpp +++ b/source/module_relax/relax_new/relax.cpp @@ -476,7 +476,7 @@ void Relax::move_cell_ions(const bool is_new_dir) }; cp_mat_to_mat3(); - if (ModuleSymmetry::Symmetry::symm_flag) + if (ModuleSymmetry::Symmetry::symm_flag && GlobalC::ucell.symm.nrotk > 0) { search_dr_cell = sr_dr_cell.Transpose().to_matrix(); GlobalC::ucell.symm.symmetrize_mat3(search_dr_cell, GlobalC::ucell.lat); @@ -558,7 +558,8 @@ void Relax::move_cell_ions(const bool is_new_dir) } } - if (ModuleSymmetry::Symmetry::symm_flag && GlobalC::ucell.symm.all_mbl)GlobalC::ucell.symm.symmetrize_vec3_nat(move_ion); + if (ModuleSymmetry::Symmetry::symm_flag && GlobalC::ucell.symm.all_mbl && GlobalC::ucell.symm.nrotk > 0) + GlobalC::ucell.symm.symmetrize_vec3_nat(move_ion); GlobalC::ucell.update_pos_taud(move_ion); diff --git a/source/module_relax/relax_old/ions_move_basic.cpp b/source/module_relax/relax_old/ions_move_basic.cpp index 7a56ac8281..03cd330f6e 100644 --- a/source/module_relax/relax_old/ions_move_basic.cpp +++ b/source/module_relax/relax_old/ions_move_basic.cpp @@ -93,7 +93,8 @@ void Ions_Move_Basic::move_atoms(UnitCell &ucell, double *move, double *pos) const double move_threshold = 1.0e-10; const int total_freedom = ucell.nat * 3; - if (ModuleSymmetry::Symmetry::symm_flag && ucell.symm.all_mbl)ucell.symm.symmetrize_vec3_nat(move); + if (ModuleSymmetry::Symmetry::symm_flag && ucell.symm.all_mbl && ucell.symm.nrotk > 0) + ucell.symm.symmetrize_vec3_nat(move); for (int i = 0; i < total_freedom; i++) { diff --git a/source/module_relax/relax_old/lattice_change_basic.cpp b/source/module_relax/relax_old/lattice_change_basic.cpp index 3cd8543b0f..b9c19e0d46 100644 --- a/source/module_relax/relax_old/lattice_change_basic.cpp +++ b/source/module_relax/relax_old/lattice_change_basic.cpp @@ -82,7 +82,7 @@ void Lattice_Change_Basic::change_lattice(UnitCell &ucell, double *move, double "< 0) { ModuleBase::matrix move_mat_t(3, 3); for (int i = 0;i < 3;++i)for (int j = 0;j < 3;++j)move_mat_t(j, i) = move[i * 3 + j] / ucell.lat0; //transpose From 3f5d212417da357fa9a547e910c1f4ab9bab1fcd Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Tue, 19 Dec 2023 14:07:38 +0800 Subject: [PATCH 2/2] modify ref values --- tests/integrate/207_NO_KP_OHS_SPIN4/result.ref | 4 ++-- tests/integrate/207_NO_KP_OTdH/result.ref | 4 ++-- tests/integrate/213_NO_mulliken/result.ref | 8 ++++---- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref index 3d2a554e2d..73e06aef64 100644 --- a/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref +++ b/tests/integrate/207_NO_KP_OHS_SPIN4/result.ref @@ -1,5 +1,5 @@ -etotref -145.7968134044029 -etotperatomref -145.7968134044 +etotref -145.7915076086667 +etotperatomref -145.7915076087 CompareH_pass 0 CompareS_pass 0 CompareSR_pass 0 diff --git a/tests/integrate/207_NO_KP_OTdH/result.ref b/tests/integrate/207_NO_KP_OTdH/result.ref index 1998f60412..f2b3959261 100644 --- a/tests/integrate/207_NO_KP_OTdH/result.ref +++ b/tests/integrate/207_NO_KP_OTdH/result.ref @@ -1,5 +1,5 @@ -etotref -145.7968108686881 -etotperatomref -145.7968108687 +etotref -145.7948404672053 +etotperatomref -145.7948404672 ComparerTR_pass 0 ComparerdHRx_pass 0 ComparerdHRy_pass 0 diff --git a/tests/integrate/213_NO_mulliken/result.ref b/tests/integrate/213_NO_mulliken/result.ref index 8c02c04e9b..10a23fc66d 100644 --- a/tests/integrate/213_NO_mulliken/result.ref +++ b/tests/integrate/213_NO_mulliken/result.ref @@ -1,6 +1,6 @@ -etotref -31.5775931558278344 -etotperatomref -15.7887965779 -totalforceref 4.526686 -totalstressref 16.672975 +etotref -31.57750366324151 +etotperatomref -15.7887518316 +totalforceref 4.525602 +totalstressref 16.666119 Compare_mulliken_pass 0 totaltimeref +0.25620