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Add -42m dataset for irreps by JaGeo, and sort point groups for character tables along space group order in irreps.py

This commit is contained in:
Atsushi Togo 2016-09-10 17:49:24 +09:00
parent 59f9dfd263
commit 4ee6427892
4 changed files with 1538 additions and 532 deletions
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phonopy/phonon/irreps.py
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16
test/phonopy/phonon/POSCAR_P-42_1m Normal file
View File

@ -0,0 +1,16 @@
Ag Te Er
1.0
6.8395917600000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.8395917600000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 4.6573150900000000
Ag Te Er
2 4 2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.7023531300000000 0.7976468700000000 0.3041104100000000
0.7976468700000000 0.2976468700000000 0.6958895899999999
0.2976468700000000 0.2023531300000000 0.3041104100000000
0.2023531300000000 0.7023531300000000 0.6958895899999999
0.0000000000000000 0.5000000000000000 0.1769122400000000
0.5000000000000000 0.0000000000000000 0.8230877599999999

38
test/phonopy/phonon/test_irreps.py
View File

@ -89,6 +89,24 @@ chars_Pc = """ 1. 0. -1. 0.
1. 0. 1. 0.
1. 0. -1. 0."""
chars_P_42_1m = """ 1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0.
2. 0. 0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0.
2. 0. -0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0.
1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0.
1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.
2. 0. -0. 0. -2. 0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0.
1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0.
1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -1. 0.
2. 0. 0. 0. -2. 0. -0. 0. 0. 0. -0. 0. 0. 0. 0. 0.
1. 0. 1. 0. 1. 0. 1. 0. -1. 0. -1. 0. -1. 0. -1. 0.
2. 0. 0. 0. -2. 0. -0. 0. -0. 0. -0. 0. 0. 0. 0. 0.
1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0.
2. 0. 0. 0. -2. 0. 0. 0. 0. 0. 0. 0. -0. 0. -0. 0.
1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.
1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0. 1. 0.
2. 0. 0. 0. -2. 0. 0. 0. -0. 0. 0. 0. 0. 0. -0. 0.
1. 0. -1. 0. 1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0."""
class TestIrreps(unittest.TestCase):
def setUp(self):
pass
@ -97,7 +115,7 @@ class TestIrreps(unittest.TestCase):
pass
def test_Amm2(self):
data = np.loadtxt(StringIO(chars_Amm2)).view(complex)
data = np.loadtxt(StringIO(chars_Amm2)).view(dtype='complex128')
phonon = self._get_phonon("Amm2",
[3, 2, 2],
[[1, 0, 0],
@ -108,7 +126,7 @@ class TestIrreps(unittest.TestCase):
self.assertTrue(np.abs(chars - data).all() < 1e-5)
def test_Pbar6m2(self):
data = np.loadtxt(StringIO(chars_Pbar6m2)).view(complex)
data = np.loadtxt(StringIO(chars_Pbar6m2)).view(dtype='complex128')
phonon = self._get_phonon("P-6m2",
[2, 2, 3],
np.eye(3))
@ -117,7 +135,7 @@ class TestIrreps(unittest.TestCase):
self.assertTrue(np.abs(chars - data).all() < 1e-5)
def test_Pc(self):
data = np.loadtxt(StringIO(chars_Pc)).view(complex)
data = np.loadtxt(StringIO(chars_Pc)).view(dtype='complex128')
phonon = self._get_phonon("Pc",
[2, 2, 2],
np.eye(3))
@ -125,6 +143,15 @@ class TestIrreps(unittest.TestCase):
chars = phonon.get_irreps().get_characters()
self.assertTrue(np.abs(chars - data).all() < 1e-5)
def test_P_42_1m(self):
data = np.loadtxt(StringIO(chars_P_42_1m)).view(dtype='complex128')
phonon = self._get_phonon("P-42_1m",
[2, 2, 3],
np.eye(3))
phonon.set_irreps([0, 0, 0])
chars = phonon.get_irreps().get_characters()
self.assertTrue(np.abs(chars - data).all() < 1e-5)
def _get_phonon(self, spgtype, dim, pmat):
cell = read_vasp("POSCAR_%s" % spgtype)
phonon = Phonopy(cell,
@ -135,6 +162,11 @@ class TestIrreps(unittest.TestCase):
phonon.produce_force_constants()
return phonon
def _show_chars(self, chars):
for line in chars:
line_str = str(line.view(dtype='double').round(decimals=1))
print(line_str.replace("[", '').replace("]", ''))
if __name__ == '__main__':
suite = unittest.TestLoader().loadTestsFromTestCase(TestIrreps)
unittest.TextTestRunner(verbosity=2).run(suite)