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Fix an error due to too-small symmetry_prec #3200

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Merged
Qianruipku merged 3 commits into from
Nov 14, 2023
Merged

Fix an error due to too-small symmetry_prec #3200

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a2f27dd
fix ncell
maki49 Nov 13, 2023
0d959d2
Merge branch 'develop' into symfixntrans
Qianruipku Nov 14, 2023
1e1cad5
Merge branch 'develop' into symfixntrans
Qianruipku Nov 14, 2023
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11 changes: 8 additions & 3 deletions source/module_cell/module_symmetry/symmetry.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1154,7 +1154,6 @@ void Symmetry::pricell(double* pos)
//the current test is successful
if (no_diff) ptrans.push_back(ModuleBase::Vector3<double>
(tmp_ptrans[0], tmp_ptrans[1], tmp_ptrans[2]));

//restore the original rotated coordinates by subtracting "ptrans"
for (int it = 0; it < ntype; it++)
{
Expand Down Expand Up @@ -1325,9 +1324,15 @@ void Symmetry::pricell(double* pos)
this->ncell=floor(ncell_double+0.5);
if(this->ncell != ntrans)
{
std::cout << " ERROR: PRICELL: NCELL != NTRANS !" << std::endl;
std::cout << " WARNING: PRICELL: NCELL != NTRANS !" << std::endl;
std::cout << " NCELL=" << ncell << ", NTRANS=" << ntrans << std::endl;
ModuleBase::QUIT();
std::cout << " Suggest solution: Use a larger `symmetry_prec`. " << std::endl;
std::cout << " Now regard the structure as a primitive cell." << std::endl;
this->ncell = 1;
this->ptrans = std::vector<ModuleBase::Vector3<double> >(1, ModuleBase::Vector3<double>(0, 0, 0));
GlobalV::ofs_running << "WARNING: Original cell may have more than one primitive cells, \
but we have to treat it as a primitive cell. Use a larger `symmetry_prec`to avoid this warning." << std::endl;
return;
}
if(std::abs(ncell_double-double(this->ncell)) > this->epsilon*100)
{
Expand Down