Пример #1
0
 def set_cell(self, cell):
     Cell.__init__(self,
                   lattice=cell.lattice,
                   magmoms=cell.get_magnetic_moments(),
                   masses=cell.get_masses(),
                   numbers=cell.numbers,
                   points=cell.get_points())
Пример #2
0
 def set_cell(self, cell):
     Cell.__init__(self,
                   lattice=cell.get_lattice(),
                   magmoms=cell.get_magnetic_moments(),
                   masses=cell.get_masses(),
                   numbers=cell.get_numbers(),
                   points=cell.get_points())
Пример #3
0
    def _set_vasp_cell(self):
        symbols = [self._cell.get_symbols()[i] for i in self._atom_order]
        if self._cell.get_magnetic_moments() is not None:
            magmoms = self._cell.get_magnetic_moments()[self._atom_order]
        else:
            magmoms = None

        Cell.__init__(self,
                      lattice=self._cell.lattice,
                      points=(self._cell.get_points().T)[self._atom_order].T,
                      symbols=symbols,
                      magmoms=magmoms,
                      masses=self._cell.get_masses()[self._atom_order])