def test_ewald(self):
# Add oxidation states to all of the structures
for s in [self.nacl, self.cscl, self.diamond]:
s.add_oxidation_state_by_guess()
# Test basic
ewald = EwaldEnergy(accuracy=2)
self.assertArrayAlmostEqual(ewald.featurize(self.diamond), [0])
self.assertAlmostEqual(ewald.featurize(self.nacl)[0], -4.418439, 2)
self.assertLess(ewald.featurize(self.nacl),
ewald.featurize(self.cscl)) # Atoms are closer in NaCl
def test_ewald(self):
# Add oxidation states to all of the structures
for s in [self.nacl, self.cscl, self.diamond]:
s.add_oxidation_state_by_guess()
# Test basic
ewald = EwaldEnergy(accuracy=2)
self.assertArrayAlmostEqual(ewald.featurize(self.diamond), [0])
self.assertAlmostEqual(ewald.featurize(self.nacl)[0], -8.84173626, 2)
self.assertLess(ewald.featurize(self.nacl),
ewald.featurize(self.cscl)) # Atoms are closer in NaCl
# Perform Ewald summation by "hand",
# Using the result from GULP
self.assertArrayAlmostEqual([-8.84173626], ewald.featurize(self.nacl), 2)
def test_ewald(self):
# Add oxidation states to all of the structures
for s in [self.nacl, self.cscl, self.diamond]:
s.add_oxidation_state_by_guess()
# Test basic
ewald = EwaldEnergy(accuracy=2)
self.assertArrayAlmostEqual(ewald.featurize(self.diamond), [0])
self.assertAlmostEqual(ewald.featurize(self.nacl)[0], -8.84173626, 2)
self.assertLess(ewald.featurize(self.nacl),
ewald.featurize(self.cscl)) # Atoms are closer in NaCl
# Perform Ewald summation by "hand",
# Using the result from GULP
self.assertArrayAlmostEqual([-8.84173626], ewald.featurize(self.nacl), 2)