示例#1
0
文件: vasp.py 项目: gjenness/Pykit
    def __init__(self, chgfile='CHGCAR', posfile='POSCAR', status='r'):
        ChargeDensity.__init__(self, chgfile=chgfile, status=status)

        pos = geomread(posfile)
        self.atomlist = pos.get_atom_list()
        self.coordinates = pos.get_positions()