Esempio n. 1
0
    def __init__(self,                  
                 hirshfeld=None, vdwradii=None, calculator=None,
                 Rmax = 10, # maximal radius for periodic calculations
                 vdWDB_alphaC6 = vdWDB_alphaC6,
                 txt=None,
                 ):
        """Constructor

        Parameters
        ==========
        hirshfeld: the Hirshfeld partitioning object
        calculator: the calculator to get the PBE energy
        """
        self.hirshfeld = hirshfeld
        if calculator is None:
            self.calculator = self.hirshfeld.get_calculator()
        else:
            self.calculator = calculator
        if txt is None:
            self.txt = self.calculator.txt
        else:
            self.txt = get_txt(txt, rank)
        self.vdwradii = vdwradii
        self.vdWDB_alphaC6 = vdWDB_alphaC6
        self.Rmax = Rmax
        self.atoms = None

        self.sR = 0.94
        self.d = 20

        Calculator.__init__(self)
Esempio n. 2
0
    def set_txt(self, txt):
        """Set the stream for text output.

        If `txt` is not a stream-object, then it must be one of:

        * None:  Throw output away.
        * '-':  Use stdout (``sys.stdout``) on master, elsewhere throw away.
        * A filename:  Open a new file on master, elsewhere throw away.
        """

        self.txt = get_txt(txt, self.wfs.world.rank)
        self.print_header()