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Fix test-warnings related to symmetry #3355

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Merged
dyzheng merged 2 commits into from
Dec 19, 2023
Merged

Fix test-warnings related to symmetry #3355

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c72381f
fix warning in 704_LJ_CR
maki49 Dec 19, 2023
3f5d212
modify ref values
maki49 Dec 19, 2023
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5 changes: 3 additions & 2 deletions source/module_relax/relax_new/relax.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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);
Expand Down Expand Up @@ -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);

Expand Down
3 changes: 2 additions & 1 deletion source/module_relax/relax_old/ions_move_basic.cpp
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Expand Up @@ -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++)
{
Expand Down
2 changes: 1 addition & 1 deletion source/module_relax/relax_old/lattice_change_basic.cpp
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Expand Up @@ -82,7 +82,7 @@ void Lattice_Change_Basic::change_lattice(UnitCell &ucell, double *move, double
"<<std::setprecision(12)<<ucell.latvec.e31<<" "<<ucell.latvec.e32<<"
"<<ucell.latvec.e33<<std::endl;
*/
if (ModuleSymmetry::Symmetry::symm_flag)
if (ModuleSymmetry::Symmetry::symm_flag && ucell.symm.nrotk > 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
Expand Down
4 changes: 2 additions & 2 deletions tests/integrate/207_NO_KP_OHS_SPIN4/result.ref
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Original file line number Diff line number Diff line change
@@ -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
Expand Down
4 changes: 2 additions & 2 deletions tests/integrate/207_NO_KP_OTdH/result.ref
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Original file line number Diff line number Diff line change
@@ -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
Expand Down
8 changes: 4 additions & 4 deletions tests/integrate/213_NO_mulliken/result.ref
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Original file line number Diff line number Diff line change
@@ -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