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Fix: Abnormal energies in z direction mag for an isotropic magnetic system #3177

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Merged
dyzheng merged 2 commits into from
Nov 9, 2023
Merged

Fix: Abnormal energies in z direction mag for an isotropic magnetic system #3177

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1ee6aea
Fix: Abnormal energies in z direction mag for an isotropic magnetic s…
hongriTianqi Nov 8, 2023
874c79d
Merge branch 'develop' into fixz
hongriTianqi Nov 9, 2023
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9 changes: 3 additions & 6 deletions source/module_cell/read_atoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -627,6 +627,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
{
if(GlobalV::NONCOLIN)
{
//if magnetization only along z-axis, default settings are DOMAG_Z=true and DOMAG=false
GlobalV::DOMAG_Z = false;
GlobalV::DOMAG = true;
if(input_angle_mag)
{
atoms[it].m_loc_[ia].z = atoms[it].mag[ia] *
Expand All @@ -637,9 +640,6 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
sin(atoms[it].angle1[ia]) * cos(atoms[it].angle2[ia]);
atoms[it].m_loc_[ia].y = atoms[it].mag[ia] *
sin(atoms[it].angle1[ia]) * sin(atoms[it].angle2[ia]);
//if magnetization only along z-axis, default settings are DOMAG_Z=true and DOMAG=false
GlobalV::DOMAG_Z = false;
GlobalV::DOMAG = true;
}
}
else if (input_vec_mag)
Expand All @@ -649,9 +649,6 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
if(mxy>1e-8)
{
atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x);
//if magnetization only along z-axis, default settings are DOMAG_Z=true and DOMAG=false
GlobalV::DOMAG_Z = false;
GlobalV::DOMAG = true;
}
}
}
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