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Feature: output mag in polar coordinates #4600

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Jul 8, 2024
Merged

Feature: output mag in polar coordinates #4600

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18 changes: 15 additions & 3 deletions source/module_io/output_mulliken.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -450,18 +450,30 @@ void Output_Mulliken<TK>::print_atom_mag(const std::vector<std::vector<double>>&
}
else if (this->nspin_ == 4)
{
const std::vector<std::string> title = {"Total Magnetism (uB)", "", "", ""};
const std::vector<std::string> fmts = {"%-26s", "%20.10f", "%20.10f", "%20.10f"};
FmtTable table(title, nat, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::LEFT});
std::vector<double> magnitude(nat, 0.0);
std::vector<double> polar(nat, 0.0);
std::vector<double> azimuth(nat, 0.0);
const std::vector<std::string> title = {"Total Magnetism (uB)", "x", "y", "z"};
const std::vector<std::string> fmts = {"%26s", "%20.10f", "%20.10f", "%20.10f"};
FmtTable table(title, nat, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::RIGHT});
for (int iat = 0; iat < nat; ++iat)
{
atom_label.push_back(this->cell_index_->get_atom_label(iat, true));
mag_x[iat] = atom_chg[iat][1];
mag_y[iat] = atom_chg[iat][2];
mag_z[iat] = atom_chg[iat][3];
magnitude[iat] = std::sqrt(mag_x[iat] * mag_x[iat] + mag_y[iat] * mag_y[iat] + mag_z[iat] * mag_z[iat]);
polar[iat] = std::acos(mag_z[iat] / magnitude[iat]) * 180.0 / ModuleBase::PI;
azimuth[iat] = std::atan2(mag_y[iat], mag_x[iat]) * 180.0 / ModuleBase::PI;
}
table << atom_label << mag_x << mag_y << mag_z;
os << table.str() << std::endl;
/// output mag in polar coordinates
const std::vector<std::string> title_polar = {"Total Magnetism (uB)", "Magnitude (uB)", "Polar (degree)", "Azimuth (degree)"};
const std::vector<std::string> fmts_polar = {"%26s", "%20.10f", "%20.10f", "%20.10f"};
FmtTable table_polar(title_polar, nat, fmts_polar, {FmtTable::Align::RIGHT, FmtTable::Align::RIGHT});
table_polar << atom_label << magnitude << polar << azimuth;
os << table_polar.str() << std::endl;
}
else if (this->nspin_ == 1)
{
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