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Fix: optimized printing of start magnetization #2605

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Merged
dyzheng merged 2 commits into from
Jun 8, 2023
Merged

Fix: optimized printing of start magnetization #2605

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81f5fc7
Fix: optimized printing of start magnetization
Jun 6, 2023
76f2c40
Fix: update refs in examples
Jun 6, 2023
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27 changes: 0 additions & 27 deletions examples/compensating_charge/Pt-slab/running_scf.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -55,33 +55,6 @@
L=1, number of zeta = 1
L=2, number of zeta = 1
number of atom for this type = 27
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE

TOTAL ATOM NUMBER = 27

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27 changes: 0 additions & 27 deletions examples/dipole_correction/Pt-slab/running_scf.ref1
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Expand Up @@ -56,33 +56,6 @@
L=1, number of zeta = 1
L=2, number of zeta = 1
number of atom for this type = 27
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE

TOTAL ATOM NUMBER = 27

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27 changes: 0 additions & 27 deletions examples/dipole_correction/Pt-slab/running_scf.ref2
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Expand Up @@ -56,33 +56,6 @@
L=1, number of zeta = 1
L=2, number of zeta = 1
number of atom for this type = 27
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE

TOTAL ATOM NUMBER = 27

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27 changes: 0 additions & 27 deletions examples/electric_field/Pt-slab/running_scf.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -56,33 +56,6 @@
L=1, number of zeta = 1
L=2, number of zeta = 1
number of atom for this type = 27
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE

TOTAL ATOM NUMBER = 27

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2 changes: 0 additions & 2 deletions examples/hse/lcao_Si2/running_scf.log_ref
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Expand Up @@ -56,8 +56,6 @@
L=1, number of zeta = 2
L=2, number of zeta = 1
number of atom for this type = 2
start magnetization = FALSE
start magnetization = FALSE

TOTAL ATOM NUMBER = 2

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8 changes: 2 additions & 6 deletions source/module_base/global_function.h
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Expand Up @@ -49,19 +49,15 @@ void OUT(std::ofstream &ofs,const std::string &name,const T &a)
template <class T>
void OUT(std::ofstream &ofs,const std::string &name,const T &x, const T&y)
{
std::stringstream name2;
name2 << "[" << name << "]";
ofs<< " " << std::setw(40) <<name2.str() << " = " << x << ", " << y << std::endl;
ofs<< " " << std::setw(40) <<name << " = [ " << x << ", " << y <<" ]" << std::endl;
// ofs << " " << name << a << std::endl;
return;
}

template <class T>
void OUT(std::ofstream &ofs,const std::string &name,const T &x, const T &y, const T &z)
{
std::stringstream name2;
name2 << "[" << name << "]";
ofs<< " " << std::setw(40) <<name2.str() << " = " << x << ", " << y << ", " << z << std::endl;
ofs<< " " << std::setw(40) <<name << " = [ " << x << ", " << y << ", " << z <<" ]" << std::endl;
return;
}

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4 changes: 2 additions & 2 deletions source/module_base/test/global_function_test.cpp
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Expand Up @@ -316,9 +316,9 @@ TEST_F(GlobalFunctionTest, OutV3)
ofs.close();
ifs.open("tmp");
getline(ifs, output);
EXPECT_THAT(output, testing::HasSubstr("[grid] = 100, 125, 375"));
EXPECT_THAT(output, testing::HasSubstr("grid = [ 100, 125, 375 ]"));
getline(ifs, output);
EXPECT_THAT(output, testing::HasSubstr("[direct] = 1.1, 2.2, 3.3"));
EXPECT_THAT(output, testing::HasSubstr("direct = [ 1.1, 2.2, 3.3 ]"));
ifs.close();
}
// P for parameters
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37 changes: 29 additions & 8 deletions source/module_cell/read_atoms.cpp
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Expand Up @@ -654,19 +654,40 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
atoms[it].m_loc_[ia].z = atoms[it].mag[ia];
}

ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_x",atoms[it].m_loc_[ia].x);
ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_y",atoms[it].m_loc_[ia].y);
ModuleBase::GlobalFunc::OUT(ofs_running, "noncollinear magnetization_z",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].m_loc_[ia].x != atoms[it].m_loc_[0].x
|| atoms[it].m_loc_[ia].y != atoms[it].m_loc_[0].y
|| atoms[it].m_loc_[ia].z != atoms[it].m_loc_[0].z)))
{
//use a stringstream to generate string: "concollinear magnetization of element it is:"
std::stringstream ss;
ss << "magnetization of element " << it+1;
if(ia!=0)
{
ss<<" (atom"<<ia+1<<")";
}
ModuleBase::GlobalFunc::OUT(ofs_running, ss.str(),atoms[it].m_loc_[ia].x, atoms[it].m_loc_[ia].y, atoms[it].m_loc_[ia].z);
}
ModuleBase::GlobalFunc::ZEROS(magnet.ux_ ,3);
}
else if(GlobalV::NSPIN==2)
{
atoms[it].m_loc_[ia].x = atoms[it].mag[ia];
ModuleBase::GlobalFunc::OUT(ofs_running, "start magnetization",atoms[it].mag[ia]);
}
else if(GlobalV::NSPIN==1)
{
ModuleBase::GlobalFunc::OUT(ofs_running, "start magnetization","FALSE");
//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]))
{
//use a stringstream to generate string: "cocollinear magnetization of element it is:"
std::stringstream ss;
ss << "magnetization of element " << it+1;
if(ia!=0)
{
ss<<" (atom"<<ia+1<<")";
}
ModuleBase::GlobalFunc::OUT(ofs_running, ss.str(),atoms[it].mag[ia]);
}
}


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