class GlobalFunctionsTest(unittest.TestCase):
def setUp(self):
mgo_latt = [[4.212, 0, 0], [0, 4.212, 0], [0, 0, 4.212]]
mgo_specie = ["Mg", 'O'] * 4
mgo_frac_cord = [[0, 0, 0], [0.5, 0, 0], [0.5, 0.5, 0], [0, 0.5, 0],
[0.5, 0, 0.5], [0, 0, 0.5], [0, 0.5, 0.5],
[0.5, 0.5, 0.5]]
self.mgo_uc = Structure(mgo_latt, mgo_specie, mgo_frac_cord, True,
True)
bv = BVAnalyzer()
val = bv.get_valences(self.mgo_uc)
el = [site.species_string for site in self.mgo_uc.sites]
self.val_dict = dict(zip(el, val))
def test_get_energy_tersoff(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Al12O18'),
check_for_POTCAR=False)
structure = p.structure
enrgy = get_energy_tersoff(structure)
self.assertIsInstance(enrgy, float)
print "tersoff energy", enrgy
def test_get_energy_buckingham(self):
enrgy = get_energy_buckingham(self.mgo_uc)
self.assertIsInstance(enrgy, float)
print "Buckingham energy for charge neutral structure", enrgy
#test with vacancy structure
self.mgo_uc.remove(0)
energy = get_energy_buckingham(self.mgo_uc,
keywords=('qok', 'optimise', 'conp'),
valence_dict=self.val_dict)
self.assertIsInstance(enrgy, float)
print "Buckingham energy charged defect structure", enrgy
def test_get_energy_relax_structure_buckingham(self):
enrgy, struct = get_energy_relax_structure_buckingham(self.mgo_uc)
self.assertIsInstance(enrgy, float)
self.assertIsInstance(struct, Structure)
site_len = len(struct.sites)
self.assertEqual(site_len, len(self.mgo_uc.sites))
print "Buckingham energy", enrgy
print struct
print self.mgo_uc
class GlobalFunctionsTest(unittest.TestCase):
def setUp(self):
mgo_latt = [[4.212, 0, 0], [0, 4.212, 0], [0, 0, 4.212]]
mgo_specie = ["Mg",'O']*4
mgo_frac_cord = [[0,0,0], [0.5,0,0], [0.5,0.5,0], [0,0.5,0],
[0.5,0,0.5], [0,0,0.5], [0,0.5,0.5], [0.5,0.5,0.5]]
self.mgo_uc = Structure(mgo_latt, mgo_specie, mgo_frac_cord, True, True)
bv = BVAnalyzer()
val = bv.get_valences(self.mgo_uc)
el = [site.species_string for site in self.mgo_uc.sites]
self.val_dict = dict(zip(el, val))
def test_get_energy_tersoff(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Al12O18'),
check_for_POTCAR=False)
structure = p.structure
enrgy = get_energy_tersoff(structure)
self.assertIsInstance(enrgy, float)
print "tersoff energy", enrgy
def test_get_energy_buckingham(self):
enrgy = get_energy_buckingham(self.mgo_uc)
self.assertIsInstance(enrgy, float)
print "Buckingham energy for charge neutral structure", enrgy
#test with vacancy structure
self.mgo_uc.remove(0)
energy = get_energy_buckingham(self.mgo_uc,
keywords=('qok','optimise','conp'), valence_dict=self.val_dict)
self.assertIsInstance(enrgy, float)
print "Buckingham energy charged defect structure", enrgy
def test_get_energy_relax_structure_buckingham(self):
enrgy, struct = get_energy_relax_structure_buckingham(self.mgo_uc)
self.assertIsInstance(enrgy, float)
self.assertIsInstance(struct, Structure)
site_len = len(struct.sites)
self.assertEqual(site_len, len(self.mgo_uc.sites))
print "Buckingham energy", enrgy
print struct
print self.mgo_uc
