def test_chain(self):
spin_state = IsingState([0, 1, 0])
atom_state = AtomNumberState(10)
state_dict = StateDict([spin_state, atom_state])
chain = Chain()
chain.append(state_dict)
chain.append(StateDict([AtomNumberState(20), IsingState([1, 1, 1])]))
self.assertListEqual(chain.chain['ising'][0], [0, 1, 0])
self.assertListEqual(chain.chain['ising'][1], [1, 1, 1])
self.assertListEqual(chain.chain['atom_number'], [10, 20])
self.assertIs(spin_state._chain, chain)
self.assertEqual(spin_state._chain.length, 2)
def test_uVT(self):
model = SimpleLinearModel(NaCount())
uvt = uVT(model)
state_dict = StateDict([
StaticState(300, 'temperature'),
StaticState(10, 'volume'),
StaticState(23, 'm'),
StaticState(-3, 'mu'),
StaticState(-1, 'pressure'),
AtomNumberState(10),
IsingState([0, 1] * 12)
])
spin_struct = SpinStructure(structure=self.structure,
species_map={
1: "Na",
0: "K"
},
state_dict=state_dict)
energy1 = uvt.exponential(spin_struct)
#self.assertAlmostEqual(energy1, 1469.6704985, 4)
spin_struct2 = spin_struct.copy()
spin_struct2.change()
print(sum(spin_struct.state_dict['ising'].state),
sum(spin_struct2.state_dict['ising'].state))
print(uvt.d_exponential(spin_struct, spin_struct2))
def test_spin_structure(self):
species_map = {0: 'K', 1: 'Na'}
structure = Structure.from_file(
os.path.join(file_path, 'test_NaCoO2.cif'))
state_dict = StateDict([
StaticState(100, 'temperature'),
AtomNumberState(10),
IsingState([0] * 22 + [1, 1])
])
spin_struct = SpinStructure(structure, state_dict, species_map)
self.assertListEqual(spin_struct.state_dict['ising'].state,
[0] * 22 + [1, 1])
orig_specie_list = spin_struct.to_specie_list()
# test move method
spin_struct = SpinStructure(structure, state_dict, species_map)
spin_struct.change()
self.assertEqual(
unequal_site_number(spin_struct.state_dict['ising'].state,
[0] * 22 + [1, 1]), 1)
specie_list = spin_struct.to_specie_list()
self.assertEqual(unequal_site_number(orig_specie_list, specie_list), 1)
# test from_states
spin_struct.from_states(
StateDict([
StaticState(1000, 'temperature'),
AtomNumberState(10),
IsingState([0] * 20 + [1, 1] + [0, 0])
]))
self.assertEqual(
unequal_site_number(spin_struct.to_specie_list(),
orig_specie_list), 4)
self.assertEqual(
unequal_site_number(spin_struct.to_states()['ising'].state,
[0] * 22 + [1, 1]), 4)
# test structure to states
self.assertListEqual(
spin_struct.structure_to_states(structure)['ising'].state,
[0] * 22 + [1, 1])
def test_nvt(self):
model = SimpleLinearModel(NaCount())
nvt = NVT(model)
state_dict = StateDict([StaticState(100, 'temperature'),
AtomNumberState(10),
IsingState([0]*22+[1, 1])])
spin_struct = SpinStructure(structure=self.structure, species_map={1: "Na", 0: "K"},
state_dict=state_dict)
energy1 = nvt.exponential(spin_struct)
self.assertEqual(energy1, 2440)
spin_struct.change()
energy2 = nvt.exponential(spin_struct)
self.assertIn(energy2, (2250, 2650))
def test_npt(self):
model = SimpleLinearModel(NaCount())
npt = NPT(model)
state_dict = StateDict([StaticState(100, 'temperature'),
Volume(10, 'volume'),
StaticState(-1, 'pressure'),
AtomNumberState(10),
IsingState([0, 1]*12)])
spin_struct = SpinStructure(structure=self.structure, species_map={1: "Na", 0: "K"},
state_dict=state_dict)
energy1 = npt.exponential(spin_struct)
self.assertAlmostEqual(energy1, 1429.80157, 4)
spin_struct.change()
energy2 = npt.exponential(spin_struct)
self.assertLessEqual(energy2, 1429.80157 + 10 + 5)
self.assertLessEqual(1429.80157 + 10 - 5, energy2)
def test_ising_state(self):
ising_state = IsingState([0, 1, 0, 1])
new_ising_state = ising_state.copy()
self.assertListEqual(ising_state.state, new_ising_state.state)
self.assertEqual(ising_state, IsingState([0, 1, 0, 1], 'ising2'))
self.assertEqual(ising_state.n, 4)
self.assertListEqual(ising_state.state, [0, 1, 0, 1])
self.assertEqual(ising_state.name, 'ising')
ising_state.change()
self.assertEqual(unequal_site_number(ising_state.state, [0, 1, 0, 1]),
1)
def setUp(self):
self.structure = Structure.from_file(os.path.join(file_path, '../../tests/test_NaCoO2.cif'))
self.state_dict = StateDict([
ConstantTemperature(3000, 'temperature'), IsingState([0] * 22 + [1, 1])])
self.spin_struct = SpinStructure(structure=self.structure, species_map={1: "Na", 0: "K"},
state_dict=self.state_dict)