def test_from_multipoles_quad():
c1 = [[0.0, 0.0, 0.0], [1.0, 0.0, 0.0]]
q1 = [[1.0], [2.0]]
mu1 = [[1.0, 2.0, 3.0], [-1.0, -2.0, -3.0]]
theta1 = [[1.0, 2.0, 3.0, 4.0, 5.0, 6.0],
[-1.0, 2.0, -3.0, 4.0, -5.0, 6.0]]
p1 = Potential.from_multipoles(c1, [q1, mu1, theta1], max_k=2)
p1.save("quad_test.pot")
p2 = Potential.from_file("tests/quad_test.pot")
assert p1 == p2
def test_commutative_addition():
m2p2 = Potential.from_file('tests/m2p2.pot')
m0 = Potential.from_file('tests/m0.pot')
# check we can add both ways
p2 = m0 + m2p2
assert p2.nsites == 15
assert len(p2.polarizabilities) == 15
assert max(p2.multipoles.keys()) == 2
p1 = m2p2 + m0
assert p1.nsites == 15
assert len(p1.polarizabilities) == 15
assert max(p1.multipoles.keys()) == 2
def test_addition():
""" Tests various kinds of potential addition """
# first test addition of empty potentials
p0 = Potential()
p = p0 + p0
assert p.nsites == 2 * p0.nsites
assert p.npols == 2 * p0.npols
# do simple potentials and make sure they add both a + b and b + a
c1 = [[0.0, 0.0, 0.0]]
q1 = [[1.0]]
p1 = Potential.from_multipoles(c1, q1)
c2 = [[5.4, 0.0, 0.0]]
d2 = [[1.0, 1.0, 0.0]]
p2 = Potential.from_multipoles(c2, d2)
p = p1 + p2
assert p.nsites == p1.nsites + p2.nsites
assert p.npols == p1.npols + p2.npols
p = p2 + p1
assert p.nsites == p1.nsites + p2.nsites
assert p.npols == p1.npols + p2.npols
# now add polarizabilities to one
p1.polarizabilities = [[1.0, 0.0, 0.0, 1.0, 0.0, 1.0]]
assert p1.npols == 1
p = p1 + p2
assert p.nsites == p1.nsites + p2.nsites
assert p.npols == p1.npols + p2.npols
p = p2 + p1
assert p.nsites == p1.nsites + p2.nsites
assert p.npols == p1.npols + p2.npols
p2.polarizabilities = [[0.0, 2.0, 2.0, 0.0, 0.0, 2.0]]
assert p2.npols == 1
p = p1 + p2
assert p.nsites == p1.nsites + p2.nsites
assert p.npols == p1.npols + p2.npols
# finally add two potentials with only polarization
p3 = Potential.from_file('tests/nomul.pot')
print(p3)
assert p3.npols == 1
p = p3 + p3
assert p.npols == 2
def test_from_multipoles():
c1 = [[0.0, 0.0, 0.0]]
q1 = [[1.0]]
p1 = Potential.from_multipoles(c1, q1)
assert p1.nsites == 1
assert p1.multipoles[0] == [[1.0]]
assert p1.npols == 0
c2 = [[5.4, 0.0, 0.0]]
d2 = [[1.0, 1.0, 0.0]]
p2 = Potential.from_multipoles(c2, d2)
assert p2.nsites == 1
assert p2.multipoles[0] == [[0.0]]
assert p2.multipoles[1] == [[1.0, 1.0, 0.0]]
assert p2.npols == 0
def make_potentials(self):
"""
Creates pepytools.Potential objects for every state
"""
if len(self.multipoles_per_state) != self.n_states:
raise Exception(
"Invalid number of multipole moments to create potential.",
self.n_states, len(self.multipoles_per_state))
self.potentials_per_state = []
for state in range(self.n_states):
max_k = self.multipoles_per_state[state].max_k
m0 = [list(x) for x in self.multipoles_per_state[state].M0]
if max_k == 0:
m1 = None
m2 = None
elif max_k == 1:
m1 = [list(x) for x in self.multipoles_per_state[state].M1]
m2 = None
elif max_k == 2:
m1 = [list(x) for x in self.multipoles_per_state[state].M1]
m2 = [list(x) for x in self.multipoles_per_state[state].M2]
else:
m1 = None
m2 = None
moment_list = [x for x in [m0, m1, m2] if x is not None]
# pepytools wants coordinates in AU
p = Potential.from_multipoles(1.889725989 * self.coords,
moment_list,
max_k=max_k)
self.potentials_per_state.append(p)
def test_addition_nomul_info():
p1 = Potential()
p1.setCoordinates(numpy.asarray([[0.0, 0.0, 0.0]]))
p1.setLabels(['He'])
p2 = Potential()
p2.setCoordinates(numpy.asarray([[1.0, 0.0, 0.0]]))
p2.setLabels(['He'])
p = p1 + p2
def test_m0_from_file():
p = Potential.from_file('tests/m0.pot')
assert p.nsites == 9 # 3 water molecules
assert p.npols == 0
print(p)
def test_equality():
p1 = Potential.from_file('tests/m0.pot')
p2 = Potential.from_file('tests/m0.pot')
print(p1, p2)
assert p1 == p2
def test_m2p2_from_file():
p = Potential.from_file('tests/m2p2.pot')
assert p.nsites == 6
assert p.npols == 6