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Fix issue #2721 #2739

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Merged
jinzx10 merged 10 commits into from
Jul 28, 2023
Merged

Fix issue #2721 #2739

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31be520
Fix issue #2721: a correction on atom sequence check
kirk0830 Jul 12, 2023
8104dac
Merge branch 'deepmodeling:develop' into develop
kirk0830 Jul 12, 2023
4b8e1f8
Merge branch 'develop' into develop
kirk0830 Jul 15, 2023
92a6515
Merge branch 'deepmodeling:develop' into develop
kirk0830 Jul 15, 2023
d6181f1
Merge branch 'develop' into develop
Qianruipku Jul 20, 2023
58edeba
Update read_atoms.cpp
kirk0830 Jul 20, 2023
96cfb54
Merge branch 'develop' into develop
hongriTianqi Jul 23, 2023
3fa8468
Merge branch 'deepmodeling:develop' into develop
kirk0830 Jul 26, 2023
0699982
Update klist.cpp
kirk0830 Jul 26, 2023
e1b3a39
Revert "Update klist.cpp"
kirk0830 Jul 26, 2023
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11 changes: 2 additions & 9 deletions source/module_cell/read_atoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -415,16 +415,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
// start magnetization
//=======================================
ModuleBase::GlobalFunc::READ_VALUE(ifpos, atoms[it].label);
bool found = false;
for(int it2=0; it2<ntype; it2++)
{
if( this->atoms[it].label == this->atom_label[it] )
{
found = true;
}
}
if(!found)
if(this->atoms[it].label != this->atom_label[it])
{
ofs_warning << " Label orders in ATOMIC_POSITIONS and ATOMIC_SPECIES sections do not match!" << std::endl;
ofs_warning << " Label read from ATOMIC_POSITIONS is " << this->atoms[it].label << std::endl;
ofs_warning << " Label from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl;
return 0;
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