Fix: save mass

dyzheng · dyzheng · commit 1347003f9eb0 · 2024-11-19T11:56:02.000Z
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
@@ -517,6 +517,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
                 atoms[it].m_loc_.resize(na, ModuleBase::Vector3<double>(0,0,0));
                 atoms[it].lambda.resize(na, ModuleBase::Vector3<double>(0,0,0));
                 atoms[it].constrain.resize(na, ModuleBase::Vector3<int>(0,0,0));
+                atoms[it].mass = this->atom_mass[it]; //mohan add 2011-11-07 
                 for (int ia = 0;ia < na; ia++)
                 {
                  // modify the reading of frozen ions and velocities  -- Yuanbo Li 2021/8/20

Original file line number	Diff line number	Diff line change
`@@ -517,6 +517,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn`
`517`	`517`	`atoms[it].m_loc_.resize(na, ModuleBase::Vector3<double>(0,0,0));`
`518`	`518`	`atoms[it].lambda.resize(na, ModuleBase::Vector3<double>(0,0,0));`
`519`	`519`	`atoms[it].constrain.resize(na, ModuleBase::Vector3<int>(0,0,0));`
	`520`	`+ atoms[it].mass = this->atom_mass[it]; //mohan add 2011-11-07`
`520`	`521`	`for (int ia = 0;ia < na; ia++)`
`521`	`522`	`{`
`522`	`523`	`// modify the reading of frozen ions and velocities -- Yuanbo Li 2021/8/20`