def setUp(self):
        c1 = [[0.0, 0.0, 0.0]]
        q1 = [[1.0]]
        self.p1 = Potential.from_multipoles( c1, q1 )
        c2 = [[5.4, 0.0, 0.0]]
        d2 = [[1.0, 1.0, 0.0]]
        self.p2 = Potential.from_multipoles( c2, d2 )

        # a potential from a file
        self.pfile = Potential.from_file('pehf_iter.pot')
示例#2
0
    def setUp(self):
        c1 = [[0.0, 0.0, 0.0]]
        q1 = [[1.0]]
        self.p1 = Potential.from_multipoles(c1, q1)
        c2 = [[5.4, 0.0, 0.0]]
        d2 = [[1.0, 1.0, 0.0]]
        self.p2 = Potential.from_multipoles(c2, d2)

        # a potential from a file
        self.pfile = Potential.from_file('pehf_iter.pot')