Python BandstructureLoader.get_volumeの例

コード例 #1

ファイル: test_boltztrap2.py プロジェクト: ExpHP/pymatgen

class BandstructureLoaderTest(unittest.TestCase):

    def setUp(self):
        bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
        bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
        self.loader = BandstructureLoader(bs, vrun.structures[-1])
        self.assertIsNotNone(self.loader)

        self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
        self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
        self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
        self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
        self.assertIsNotNone(self.loader_sp_dn)
        self.assertIsNotNone(self.loader_sp_up)
        
        warnings.simplefilter("ignore")

    def tearDown(self):
        warnings.simplefilter("default")

    def test_properties(self):
        self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
        self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
        self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)

    def test_get_volume(self):
        self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)

    def test_set_upper_lower_bands(self):
        min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
        max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
        self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
        self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
        self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
        self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))

コード例 #2

class BandstructureLoaderTest(unittest.TestCase):

    def setUp(self):
        bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))
        bs_sp = loadfn(os.path.join(test_dir, "N2_bandstructure.json"))
        self.loader = BandstructureLoader(bs, vrun.structures[-1])
        self.assertIsNotNone(self.loader)

        self.loader_sp_up = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=1)
        self.loader_sp_dn = BandstructureLoader(bs_sp, vrun_sp.structures[-1],spin=-1)
        self.assertTupleEqual(self.loader_sp_up.ebands.shape, (12, 198))
        self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (12, 198))
        self.assertIsNotNone(self.loader_sp_dn)
        self.assertIsNotNone(self.loader_sp_up)
        
        warnings.simplefilter("ignore")

    def tearDown(self):
        warnings.resetwarnings()

    def test_properties(self):
        self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
        self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
        self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)

    def test_get_volume(self):
        self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)

    def test_set_upper_lower_bands(self):
        min_bnd = min(self.loader_sp_up.ebands.min(),self.loader_sp_dn.ebands.min())
        max_bnd = max(self.loader_sp_up.ebands.max(),self.loader_sp_dn.ebands.max())
        self.loader_sp_up.set_upper_lower_bands(min_bnd,max_bnd)
        self.loader_sp_dn.set_upper_lower_bands(min_bnd,max_bnd)
        self.assertTupleEqual(self.loader_sp_up.ebands.shape, (14, 198))
        self.assertTupleEqual(self.loader_sp_dn.ebands.shape, (14, 198))

コード例 #3

class BandstructureLoaderTest(unittest.TestCase):
    def setUp(self):
        bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))

        self.loader = BandstructureLoader(bs, vrun.structures[-1])
        self.assertIsNotNone(self.loader)
        warnings.simplefilter("ignore")

    def tearDown(self):
        warnings.resetwarnings()

    def test_properties(self):
        self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
        self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
        self.assertAlmostEqual(self.loader.structure.lattice.a,
                               4.64303565932548, 5)

    def test_get_volume(self):
        self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)

コード例 #4

ファイル: test_boltztrap2.py プロジェクト: davidwaroquiers/pymatgen

class BandstructureLoaderTest(unittest.TestCase):

    def setUp(self):
        bs = loadfn(os.path.join(test_dir, "PbTe_bandstructure.json"))

        self.loader = BandstructureLoader(bs, vrun.structures[-1])
        self.assertIsNotNone(self.loader)
        warnings.simplefilter("ignore")

    def tearDown(self):
        warnings.resetwarnings()

    def test_properties(self):
        self.assertTupleEqual(self.loader.ebands.shape, (20, 120))
        self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
        self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)

    def test_get_volume(self):
        self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)

コード例 #5

class BandstructureLoaderTest(unittest.TestCase):
    def setUp(self):
        self.loader = BandstructureLoader(bs, vrun.structures[-1])
        self.assertIsNotNone(self.loader)

        self.loader_sp = BandstructureLoader(bs_sp, vrun_sp.structures[-1])
        self.assertIsNotNone(self.loader_sp)
        self.assertTupleEqual(self.loader_sp.ebands_all.shape, (24, 198))

        warnings.simplefilter("ignore")

    def tearDown(self):
        warnings.simplefilter("default")

    def test_properties(self):
        self.assertTupleEqual(self.loader.ebands_all.shape, (20, 120))
        self.assertAlmostEqual(self.loader.fermi, 0.185266535678, 5)
        self.assertAlmostEqual(self.loader.structure.lattice.a, 4.64303565932548, 5)

    def test_get_volume(self):
        self.assertAlmostEqual(self.loader.get_volume(), 477.6256714925874, 5)