Skip to content

Commit

Permalink
Fix: read atomic magnetization error (#5772)
Browse files Browse the repository at this point in the history
  • Loading branch information
@dyzheng
dyzheng authored Dec 27, 2024
1 parent 28df43d commit c3e78f7
Showing 1 changed file with 36 additions and 35 deletions.
71 changes: 36 additions & 35 deletions source/module_cell/read_atoms.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -676,45 +676,44 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
std::string mags;
//cout<<"mag"<<atoms[it].mag[ia]<<"angle1"<<atoms[it].angle1[ia]<<"angle2"<<atoms[it].angle2[ia]<<'\n';

if(PARAM.inp.nspin==4)
{
if(PARAM.inp.noncolin)
// ----------------------------------------------------------------------------
// recalcualte mag and m_loc_ from read in angle1, angle2 and mag or mx, my, mz
if(input_angle_mag)
{// angle1 or angle2 are given, calculate mx, my, mz from angle1 and angle2 and mag
atoms[it].m_loc_[ia].z = atoms[it].mag[ia] *
cos(atoms[it].angle1[ia]);
if(std::abs(sin(atoms[it].angle1[ia])) > 1e-10 )
{
if(input_angle_mag)
{
atoms[it].m_loc_[ia].z = atoms[it].mag[ia] *
cos(atoms[it].angle1[ia]);
if(std::abs(sin(atoms[it].angle1[ia])) > 1e-10 )
{
atoms[it].m_loc_[ia].x = atoms[it].mag[ia] *
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]);
}
}
else if (input_vec_mag)
{
double mxy=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2));
atoms[it].angle1[ia]=atan2(mxy,atoms[it].m_loc_[ia].z);
if(mxy>1e-8)
{
atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x);
}
}
else
{
atoms[it].m_loc_[ia].x = 0;
atoms[it].m_loc_[ia].y = 0;
atoms[it].m_loc_[ia].z = atoms[it].mag[ia];
}
atoms[it].m_loc_[ia].x = atoms[it].mag[ia] *
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]);
}
else
}
else if (input_vec_mag)
{// mx, my, mz are given, calculate angle1 and angle2 from mx, my, mz
double mxy=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2));
atoms[it].angle1[ia]=atan2(mxy,atoms[it].m_loc_[ia].z);
if(mxy>1e-8)
{
atoms[it].angle2[ia]=atan2(atoms[it].m_loc_[ia].y,atoms[it].m_loc_[ia].x);
}
}
else// only one mag is given, assume it is z
{
atoms[it].m_loc_[ia].x = 0;
atoms[it].m_loc_[ia].y = 0;
atoms[it].m_loc_[ia].z = atoms[it].mag[ia];
}

if(PARAM.inp.nspin==4)
{
if(!PARAM.inp.noncolin)
{
//collinear case with nspin = 4, only z component is used
atoms[it].m_loc_[ia].x = 0;
atoms[it].m_loc_[ia].y = 0;
atoms[it].m_loc_[ia].z = atoms[it].mag[ia];
}

//print only ia==0 && mag>0 to avoid too much output
//print when ia!=0 && mag[ia] != mag[0] to avoid too much output
if(ia==0 || (ia!=0
Expand All @@ -734,8 +733,8 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
ModuleBase::GlobalFunc::ZEROS(magnet.ux_ ,3);
}
else if(PARAM.inp.nspin==2)
{
atoms[it].m_loc_[ia].x = atoms[it].mag[ia];
{// collinear case with nspin = 2, only z component is used
atoms[it].mag[ia] = atoms[it].m_loc_[ia].z;
//print only ia==0 && mag>0 to avoid too much output
//print when ia!=0 && mag[ia] != mag[0] to avoid too much output
if(ia==0 || (ia!=0 && atoms[it].mag[ia] != atoms[it].mag[0]))
Expand All @@ -750,6 +749,8 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
ModuleBase::GlobalFunc::OUT(ofs_running, ss.str(),atoms[it].mag[ia]);
}
}
// end of calculating initial magnetization of each atom
// ----------------------------------------------------------------------------

if(Coordinate=="Direct")
{
Expand Down

0 comments on commit c3e78f7

Please sign in to comment.