Skip to content

Fix: read atomic magnetization error #5772

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 2 commits into from
Dec 27, 2024
Merged

Fix: read atomic magnetization error #5772

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
d944555
Fix: read atomic magnetization error
dyzheng Dec 26, 2024
c7a609c
Merge branch 'develop' of https://gitee.com/deepmodeling/abacus-devel…
dyzheng Dec 26, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
71 changes: 36 additions & 35 deletions source/module_cell/read_atoms.cpp
View file
Open in desktop
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
Loading