def test_init(self):
filepath = os.path.join(test_dir, 'PROCAR.simple')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(1, 'd'), 0)
self.assertAlmostEqual(p.get_occupation(1, 's'), 0.3538125)
self.assertAlmostEqual(p.get_occupation(1, 'p'), 1.19540625)
self.assertRaises(ValueError, p.get_occupation, 1, 'm')
filepath = os.path.join(test_dir, 'PROCAR')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(0, 'd'), 4.3698147704200059)
self.assertAlmostEqual(p.get_occupation(0, 'dxy'), 0.85796295426000124)
def test_init(self):
filepath = os.path.join(test_dir, 'PROCAR.simple')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(1, 'd'), 0)
self.assertAlmostEqual(p.get_occupation(1, 's'), 0.3538125)
self.assertAlmostEqual(p.get_occupation(1, 'p'), 1.19540625)
self.assertRaises(ValueError, p.get_occupation, 1, 'm')
filepath = os.path.join(test_dir, 'PROCAR')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(0, 'd'), 4.3698147704200059)
self.assertAlmostEqual(p.get_occupation(0, 'dxy'), 0.85796295426000124)
def test_init(self):
filepath = os.path.join(test_dir, 'PROCAR.simple')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(1, 'd'), 0)
self.assertAlmostEqual(p.get_occupation(1, 's'), 0.3538125)
self.assertAlmostEqual(p.get_occupation(1, 'p'), 1.19540625)
self.assertRaises(ValueError, p.get_occupation, 1, 'm')
self.assertEqual(p.nb_bands, 10)
self.assertEqual(p.nb_kpoints, 10)
lat = Lattice.cubic(3.)
s = Structure(lat, ["Li", "Na", "K"],
[[0., 0., 0.], [0.25, 0.25, 0.25], [0.75, 0.75, 0.75]])
d = p.get_projection_on_elements(s)
self.assertAlmostEqual(d[1][2][2], {
'Na': 0.042,
'K': 0.646,
'Li': 0.042
})
filepath = os.path.join(test_dir, 'PROCAR')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(0, 'd'), 4.3698147704200059)
self.assertAlmostEqual(p.get_occupation(0, 'dxy'), 0.85796295426000124)
def test_init(self):
filepath = os.path.join(test_dir, 'PROCAR.simple')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(1, 'd'), 0)
self.assertAlmostEqual(p.get_occupation(1, 's'), 0.3538125)
self.assertAlmostEqual(p.get_occupation(1, 'p'), 1.19540625)
self.assertRaises(ValueError, p.get_occupation, 1, 'm')
self.assertEqual(p.nb_bands, 10)
self.assertEqual(p.nb_kpoints, 10)
lat = Lattice.cubic(3.)
s = Structure(lat, ["Li", "Na", "K"], [[0., 0., 0.],
[0.25, 0.25, 0.25],
[0.75, 0.75, 0.75]])
d = p.get_projection_on_elements(s)
self.assertAlmostEqual(d[1][2][2], {'Na': 0.042, 'K': 0.646, 'Li': 0.042})
filepath = os.path.join(test_dir, 'PROCAR')
p = Procar(filepath)
self.assertAlmostEqual(p.get_occupation(0, 'd'), 4.3698147704200059)
self.assertAlmostEqual(p.get_occupation(0, 'dxy'), 0.85796295426000124)