test(kpoints): one more test case for k segments

minyez · Sep 4, 2024 · 2df1e0d · 2df1e0d
1 parent 5e74101
commit 2df1e0d
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Showing 2 changed files with 31 additions and 3 deletions.
diff --git a/mushroom/core/kpoints.py b/mushroom/core/kpoints.py
@@ -40,11 +40,12 @@ def __init__(self, kpts, recp_latt=None, unify_x: bool = False):
         if recp_latt is not None:
             self.kpts = np.matmul(kpts, recp_latt)
         self._ksegs = None
-        self._find_ksegs()
         self._unify_x = unify_x
         self._x = None
         self._special_x = None
         self._index_special_x = None
+        self._find_ksegs()
+        _logger.debug("Found segments: %r", self._ksegs)
 
     def _find_ksegs(self):
         self._ksegs = find_k_segments(self.kpts)

diff --git a/mushroom/core/test/test_kpoints.py b/mushroom/core/test/test_kpoints.py
@@ -47,6 +47,23 @@ class test_kpath(ut.TestCase):
          [11, 10, 2]],
         [[0, 0, 0], [0, 0, 1], [0, 0, 2], [2, 0, 2], [1, 0, 2], [0, 0, 2]],
         [[0, 0, 0], [0, 0, 1], [0, 0, 2], [1, 0, 2], [2, 0, 2], [3, 0, 2]],
+        [[0.000000000000, 0.000000000000, 0.000000000000],
+         [0.075000000000, 0.075000000000, 0.150000000000],
+         [0.300000000000, 0.300000000000, 0.600000000000],
+         [0.375000000000, 0.375000000000, 0.750000000000],
+         [0.425000000000, 0.425000000000, 0.650000000000],
+         [0.475000000000, 0.475000000000, 0.550000000000],
+         [0.500000000000, 0.500000000000, 0.500000000000],
+         [0.550000000000, 0.400000000000, 0.550000000000],
+         [0.600000000000, 0.300000000000, 0.600000000000],
+         [0.625000000000, 0.250000000000, 0.625000000000],
+         [0.550000000000, 0.250000000000, 0.700000000000],
+         [0.500000000000, 0.250000000000, 0.750000000000],
+         [0.700000000000, 0.250000000000, 0.550000000000],
+         [0.750000000000, 0.250000000000, 0.500000000000],
+         [0.700000000000, 0.200000000000, 0.500000000000],
+         [0.600000000000, 0.100000000000, 0.500000000000],
+         [0.500000000000, 0.000000000000, 0.500000000000],]
     ]
     valid_ksegs = [
         [(0, 4),],
@@ -57,6 +74,7 @@ class test_kpath(ut.TestCase):
         [(0, 2), (3, 5), (5, 6)],
         [(0, 2), (3, 5)],
         [(0, 2), (2, 5)],
+        [(0, 3), (3, 6), (6, 9), (9, 11), (11, 13), (13, 16)],
     ]
     valid_xs = [
         [0.0, 1.0, 2.0, 3.0, 4.0],
@@ -67,6 +85,12 @@ class test_kpath(ut.TestCase):
         [0.0, 1.0, 2.0, 2.0, 7.0, 12.0, 17.0],
         [0.0, 1.0, 2.0, 2.0, 3.0, 4.0],
         [0.0, 1.0, 2.0, 3.0, 4.0, 5.0],
+        [
+            0.0, 0.18371173, 0.73484692, 0.91855865, 1.04103314, 1.16350763,
+            1.22474487, 1.34721936, 1.46969385, 1.53093109, 1.63699711,
+            1.70770778, 1.9905505, 2.06126118, 2.13197185, 2.27339321,
+            2.41481457
+        ],
     ]
     valid_spec_xs = [
         [0.0, 4.0],
@@ -77,6 +101,7 @@ class test_kpath(ut.TestCase):
         [0.0, 2.0, 12.0, 17.0],
         [0.0, 2.0, 4.0],
         [0.0, 2.0, 5.0],
+        [0.0, 0.91855865, 1.22474487, 1.53093109, 1.70770778, 2.06126118, 2.41481457],
     ]
 
     def test_find_k_segments(self):
@@ -89,14 +114,16 @@ def test_x(self):
         for kpts, x in zip(self.valid_kpts, self.valid_xs):
             kp = KPathLinearizer(kpts)
             self.assertEqual(len(x), len(kp.x))
-            self.assertListEqual(x, list(kp.x))
+            for x1, x2 in zip(x, kp.x):
+                self.assertAlmostEqual(x1, x2)
 
     def test_special_x(self):
         """check the 1d coordinate of kpath"""
         for kpts, spec_x in zip(self.valid_kpts, self.valid_spec_xs):
             kp = KPathLinearizer(kpts)
             self.assertEqual(len(spec_x), len(kp.special_x))
-            self.assertListEqual(spec_x, list(kp.special_x))
+            for x1, x2 in zip(spec_x, kp.special_x):
+                self.assertAlmostEqual(x1, x2)
 
 
 class test_mpgrid(ut.TestCase):