symfc 1.2.2__tar.gz → 1.3.1__tar.gz

{symfc-1.2.2/src/symfc.egg-info → symfc-1.3.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: symfc
-Version: 1.2.2
+Version: 1.3.1
 Summary: This is the symfc module.
 Author-email: Atsuto Seko <seko@cms.mtl.kyoto-u.ac.jp>
 Maintainer-email: Atsushi Togo <atztogo@gmail.com>

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/api_symfc.py

@@ -67,6 +67,11 @@ class Symfc:
         self._force_constants: dict[np.ndarray] = {}
         self._prepare_cutoff(cutoff)
 
+    @property
+    def supercell(self) -> SymfcAtoms:
+        """Return supercell."""
+        return self._supercell
+
     @property
     def p2s_map(self) -> Optional[np.ndarray]:
         """Return indices of translationally independent atoms."""
@@ -276,12 +281,12 @@ class Symfc:
         orders: list
             Orders of force constants.
         """
-        orders = self._check_orders(max_order, orders)
-        for order in orders:
+        for order in self._check_orders(max_order, orders):
             if order == 2:
                 basis_set_o2 = FCBasisSetO2(
                     self._supercell,
                     spacegroup_operations=self._spacegroup_operations,
+                    cutoff=self._cutoff[2],
                     use_mkl=self._use_mkl,
                     log_level=self._log_level,
                 ).run()
@@ -306,6 +311,60 @@ class Symfc:
                 self._basis_set[4] = basis_set_o4
         return self
 
+    def estimate_basis_size(
+        self,
+        max_order: Optional[int] = None,
+        orders: Optional[list] = None,
+    ) -> dict:
+        """Estimate the size of basis set.
+
+        Parameters
+        ----------
+        max_order : int
+            Maximum fc order.
+        orders: list
+            Orders of force constants.
+
+        Returns
+        -------
+        dict :
+            Estimates of basis set sizes for each order. The key of dict is the
+            order.
+        """
+        basis_size_estimates = {}
+        for order in self._check_orders(max_order, orders):
+            if order < 2 or order > 4:
+                raise NotImplementedError(
+                    "Only fc2, fc3 and fc4 basis sets are implemented."
+                )
+
+            if order == 2:
+                basis_size_estimates[order] = FCBasisSetO2(
+                    self._supercell,
+                    spacegroup_operations=self._spacegroup_operations,
+                    cutoff=self._cutoff[2],
+                    use_mkl=self._use_mkl,
+                    log_level=self._log_level,
+                ).estimate_basis_size()
+            elif order == 3:
+                basis_size_estimates[order] = FCBasisSetO3(
+                    self._supercell,
+                    spacegroup_operations=self._spacegroup_operations,
+                    cutoff=self._cutoff[3],
+                    use_mkl=self._use_mkl,
+                    log_level=self._log_level,
+                ).estimate_basis_size()
+            elif order == 4:
+                basis_size_estimates[order] = FCBasisSetO4(
+                    self._supercell,
+                    spacegroup_operations=self._spacegroup_operations,
+                    cutoff=self._cutoff[4],
+                    use_mkl=self._use_mkl,
+                    log_level=self._log_level,
+                ).estimate_basis_size()
+
+        return basis_size_estimates
+
     def _check_orders(self, max_order: int, orders: list) -> tuple:
         if max_order is None and orders is None:
             raise RuntimeError("Maximum order and orders not found.")
@@ -352,9 +411,9 @@ class Symfc:
 
     def _prepare_cutoff(self, cutoff):
         if cutoff is None:
-            self._cutoff = {3: None, 4: None}
+            self._cutoff = {2: None, 3: None, 4: None}
         else:
             self._cutoff = cutoff
-            for order in (3, 4):
+            for order in (2, 3, 4):
                 if order not in self._cutoff:
                     self._cutoff[order] = None

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/basis_sets/__init__.py

@@ -1,6 +1,7 @@
 """Symmetry adapted basis sets of force constants."""
 
 from .basis_sets_base import FCBasisSetBase  # noqa 401
+from .basis_sets_O1 import FCBasisSetO1  # noqa 401
 from .basis_sets_O2 import FCBasisSetO2  # noqa 401
 from .basis_sets_O3 import FCBasisSetO3  # noqa 401
 from .basis_sets_O4 import FCBasisSetO4  # noqa 401

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/basis_sets/basis_sets_O2.py

@@ -186,3 +186,21 @@ class FCBasisSetO2(FCBasisSetBase):
         self._n_a_compression_matrix = n_a_compress_mat
 
         return self
+
+    def estimate_basis_size(self) -> int:
+        """Estimate basis set size."""
+        if self._fc_cutoff is None:
+            n_sym, N = self._spg_reps._permutations.shape
+            basis_size_estimates = 9 * (N**2) / n_sym / 2
+            return int(np.round(basis_size_estimates).astype(int))
+
+        trans_perms = self._spg_reps.translation_permutations
+        c_pt = compr_permutation_lat_trans_O2(
+            trans_perms,
+            atomic_decompr_idx=self._atomic_decompr_idx,
+            fc_cutoff=self._fc_cutoff,
+            verbose=False,
+        )
+        n_sym_prim = len(self._spg_reps._unique_rotations)
+        basis_size_estimates = c_pt.shape[1] / n_sym_prim
+        return int(np.round(basis_size_estimates).astype(int))

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/basis_sets/basis_sets_O3.py

@@ -250,3 +250,21 @@ class FCBasisSetO3(FCBasisSetBase):
         self._n_a_compression_matrix = n_a_compress_mat
 
         return self
+
+    def estimate_basis_size(self) -> int:
+        """Estimate basis set size."""
+        if self._fc_cutoff is None:
+            n_sym, N = self._spg_reps._permutations.shape
+            basis_size_estimates = 27 * (N**3) / n_sym / 6
+            return int(np.round(basis_size_estimates).astype(int))
+
+        trans_perms = self._spg_reps.translation_permutations
+        c_pt = compr_permutation_lat_trans_O3(
+            trans_perms,
+            atomic_decompr_idx=self._atomic_decompr_idx,
+            fc_cutoff=self._fc_cutoff,
+            verbose=False,
+        )
+        n_sym_prim = len(self._spg_reps._unique_rotations)
+        basis_size_estimates = c_pt.shape[1] / n_sym_prim
+        return int(np.round(basis_size_estimates).astype(int))

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/basis_sets/basis_sets_O4.py

@@ -245,3 +245,21 @@ class FCBasisSetO4(FCBasisSetBase):
         self._n_a_compression_matrix = n_a_compress_mat
 
         return self
+
+    def estimate_basis_size(self) -> int:
+        """Estimate basis set size."""
+        if self._fc_cutoff is None:
+            n_sym, N = self._spg_reps._permutations.shape
+            basis_size_estimates = 81 * (N**4) / n_sym / 24
+            return int(np.round(basis_size_estimates).astype(int))
+
+        trans_perms = self._spg_reps.translation_permutations
+        c_pt = compr_permutation_lat_trans_O4(
+            trans_perms,
+            atomic_decompr_idx=self._atomic_decompr_idx,
+            fc_cutoff=self._fc_cutoff,
+            verbose=False,
+        )
+        n_sym_prim = len(self._spg_reps._unique_rotations)
+        basis_size_estimates = c_pt.shape[1] / n_sym_prim
+        return int(np.round(basis_size_estimates).astype(int))

{symfc-1.2.2 → symfc-1.3.1}/src/symfc/version.py

@@ -1,3 +1,3 @@
 """Version number of the package."""
 
-__version__ = "1.2.2"
+__version__ = "1.3.1"

{symfc-1.2.2 → symfc-1.3.1/src/symfc.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: symfc
-Version: 1.2.2
+Version: 1.3.1
 Summary: This is the symfc module.
 Author-email: Atsuto Seko <seko@cms.mtl.kyoto-u.ac.jp>
 Maintainer-email: Atsushi Togo <atztogo@gmail.com>

{symfc-1.2.2 → symfc-1.3.1}/tests/basis_sets/test_basis_sets_O2.py

@@ -45,6 +45,38 @@ def test_fc_basis_set_o2():
     assert np.linalg.norm(sbs.basis_set) == pytest.approx(1.0)
 
 
+def test_fc_basis_set_o2_nacl222(cell_nacl_222: SymfcAtoms):
+    """Test symmetry adapted basis sets of FCBasisSetO2 by nacl222."""
+    sbs = FCBasisSetO2(cell_nacl_222, log_level=1).run()
+
+    assert sbs.basis_set.shape[0] == 33
+    assert sbs.basis_set.shape[1] == 31
+    compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
+    assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.96875)
+
+    sbs = FCBasisSetO2(cell_nacl_222, cutoff=5.0, log_level=1).run()
+    assert sbs.basis_set.shape[0] == 12
+    assert sbs.basis_set.shape[1] == 10
+    compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
+    assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.3125)
+
+
+def test_fc_basis_set_o2_wurtzite332(cell_wurtzite_332: SymfcAtoms):
+    """Test symmetry adapted basis sets of FCBasisSetO2 by wurtzite332."""
+    sbs = FCBasisSetO2(cell_wurtzite_332, log_level=1).run()
+
+    assert sbs.basis_set.shape[0] == 130
+    assert sbs.basis_set.shape[1] == 126
+    compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
+    assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(7)
+
+    sbs = FCBasisSetO2(cell_wurtzite_332, cutoff=5.0, log_level=1).run()
+    assert sbs.basis_set.shape[0] == 49
+    assert sbs.basis_set.shape[1] == 45
+    compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
+    assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(2.5)
+
+
 @pytest.mark.parametrize("is_compact_fc", [True, False])
 def test_fc2_NaCl_222(
     ph_nacl_222: tuple[SymfcAtoms, np.ndarray, np.ndarray], is_compact_fc: bool

{symfc-1.2.2 → symfc-1.3.1}/tests/basis_sets/test_basis_sets_O3.py

@@ -177,93 +177,9 @@ def test_fc_basis_set_o3_diamond():
     assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.75)
 
 
-def test_fc_basis_set_o3_wurtzite_332():
+def test_fc_basis_set_o3_wurtzite_332(cell_wurtzite_332: SymfcAtoms):
     """Test symmetry adapted basis sets of FCBasisSetO3."""
-    lattice = np.array(
-        [
-            [11.35855848088148, 0.0, 0.0],
-            [-5.679279240440739, 9.836800194814545, 0.0],
-            [0.0, 0.0, 12.425356538818003],
-        ]
-    )
-    positions = np.array(
-        [
-            [0.111111111111111, 0.222222222222222, 0.001063232855807],
-            [0.444444444444444, 0.222222222222222, 0.001063232855807],
-            [0.777777777777778, 0.222222222222222, 0.001063232855807],
-            [0.111111111111111, 0.555555555555556, 0.001063232855807],
-            [0.444444444444444, 0.555555555555556, 0.001063232855807],
-            [0.777777777777778, 0.555555555555556, 0.001063232855807],
-            [0.111111111111111, 0.888888888888889, 0.001063232855807],
-            [0.444444444444444, 0.888888888888889, 0.001063232855807],
-            [0.777777777777778, 0.888888888888889, 0.001063232855807],
-            [0.111111111111111, 0.222222222222222, 0.501063232855807],
-            [0.444444444444444, 0.222222222222222, 0.501063232855807],
-            [0.777777777777778, 0.222222222222222, 0.501063232855807],
-            [0.111111111111111, 0.555555555555556, 0.501063232855807],
-            [0.444444444444444, 0.555555555555556, 0.501063232855807],
-            [0.777777777777778, 0.555555555555556, 0.501063232855807],
-            [0.111111111111111, 0.888888888888889, 0.501063232855807],
-            [0.444444444444444, 0.888888888888889, 0.501063232855807],
-            [0.777777777777778, 0.888888888888889, 0.501063232855807],
-            [0.222222222222222, 0.111111111111111, 0.251063232855807],
-            [0.555555555555556, 0.111111111111111, 0.251063232855807],
-            [0.888888888888889, 0.111111111111111, 0.251063232855807],
-            [0.222222222222222, 0.444444444444444, 0.251063232855807],
-            [0.555555555555556, 0.444444444444444, 0.251063232855807],
-            [0.888888888888889, 0.444444444444444, 0.251063232855807],
-            [0.222222222222222, 0.777777777777778, 0.251063232855807],
-            [0.555555555555556, 0.777777777777778, 0.251063232855807],
-            [0.888888888888889, 0.777777777777778, 0.251063232855807],
-            [0.222222222222222, 0.111111111111111, 0.751063232855807],
-            [0.555555555555556, 0.111111111111111, 0.751063232855807],
-            [0.888888888888889, 0.111111111111111, 0.751063232855807],
-            [0.222222222222222, 0.444444444444444, 0.751063232855807],
-            [0.555555555555556, 0.444444444444444, 0.751063232855807],
-            [0.888888888888889, 0.444444444444444, 0.751063232855807],
-            [0.222222222222222, 0.777777777777778, 0.751063232855807],
-            [0.555555555555556, 0.777777777777778, 0.751063232855807],
-            [0.888888888888889, 0.777777777777778, 0.751063232855807],
-            [0.111111111111111, 0.222222222222222, 0.188158257144195],
-            [0.444444444444444, 0.222222222222222, 0.188158257144195],
-            [0.777777777777778, 0.222222222222222, 0.188158257144195],
-            [0.111111111111111, 0.555555555555556, 0.188158257144195],
-            [0.444444444444444, 0.555555555555556, 0.188158257144195],
-            [0.777777777777778, 0.555555555555556, 0.188158257144195],
-            [0.111111111111111, 0.888888888888889, 0.188158257144195],
-            [0.444444444444444, 0.888888888888889, 0.188158257144195],
-            [0.777777777777778, 0.888888888888889, 0.188158257144195],
-            [0.111111111111111, 0.222222222222222, 0.688158257144195],
-            [0.444444444444444, 0.222222222222222, 0.688158257144195],
-            [0.777777777777778, 0.222222222222222, 0.688158257144195],
-            [0.111111111111111, 0.555555555555556, 0.688158257144195],
-            [0.444444444444444, 0.555555555555556, 0.688158257144195],
-            [0.777777777777778, 0.555555555555556, 0.688158257144195],
-            [0.111111111111111, 0.888888888888889, 0.688158257144195],
-            [0.444444444444444, 0.888888888888889, 0.688158257144195],
-            [0.777777777777778, 0.888888888888889, 0.688158257144195],
-            [0.222222222222222, 0.111111111111111, 0.438158257144194],
-            [0.555555555555556, 0.111111111111111, 0.438158257144194],
-            [0.888888888888889, 0.111111111111111, 0.438158257144194],
-            [0.222222222222222, 0.444444444444444, 0.438158257144194],
-            [0.555555555555556, 0.444444444444444, 0.438158257144194],
-            [0.888888888888889, 0.444444444444444, 0.438158257144194],
-            [0.222222222222222, 0.777777777777778, 0.438158257144194],
-            [0.555555555555556, 0.777777777777778, 0.438158257144194],
-            [0.888888888888889, 0.777777777777778, 0.438158257144194],
-            [0.222222222222222, 0.111111111111111, 0.938158257144194],
-            [0.555555555555556, 0.111111111111111, 0.938158257144194],
-            [0.888888888888889, 0.111111111111111, 0.938158257144194],
-            [0.222222222222222, 0.444444444444444, 0.938158257144194],
-            [0.555555555555556, 0.444444444444444, 0.938158257144194],
-            [0.888888888888889, 0.444444444444444, 0.938158257144194],
-            [0.222222222222222, 0.777777777777778, 0.938158257144194],
-            [0.555555555555556, 0.777777777777778, 0.938158257144194],
-            [0.888888888888889, 0.777777777777778, 0.938158257144194],
-        ]
-    )
-    numbers = [1 for i in range(36)] + [2 for i in range(36)]
-    supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers)
+    supercell = cell_wurtzite_332
 
     """
     sbs = FCBasisSetO3(supercell, cutoff=6.0, log_level=1).run()

{symfc-1.2.2 → symfc-1.3.1}/tests/conftest.py

@@ -78,8 +78,95 @@ def cell_gan_111() -> SymfcAtoms:
 
 
 @pytest.fixture(scope="session")
-def ph_nacl_222() -> tuple[SymfcAtoms, np.ndarray, np.ndarray]:
-    """Return NaCl-222 data."""
+def cell_wurtzite_332() -> SymfcAtoms:
+    """Return 3x3x2 supercell of wurtzite."""
+    lattice = [
+        [11.35855848088148, 0.0, 0.0],
+        [-5.679279240440739, 9.836800194814545, 0.0],
+        [0.0, 0.0, 12.425356538818003],
+    ]
+    positions = [
+        [0.111111111111111, 0.222222222222222, 0.001063232855807],
+        [0.444444444444444, 0.222222222222222, 0.001063232855807],
+        [0.777777777777778, 0.222222222222222, 0.001063232855807],
+        [0.111111111111111, 0.555555555555556, 0.001063232855807],
+        [0.444444444444444, 0.555555555555556, 0.001063232855807],
+        [0.777777777777778, 0.555555555555556, 0.001063232855807],
+        [0.111111111111111, 0.888888888888889, 0.001063232855807],
+        [0.444444444444444, 0.888888888888889, 0.001063232855807],
+        [0.777777777777778, 0.888888888888889, 0.001063232855807],
+        [0.111111111111111, 0.222222222222222, 0.501063232855807],
+        [0.444444444444444, 0.222222222222222, 0.501063232855807],
+        [0.777777777777778, 0.222222222222222, 0.501063232855807],
+        [0.111111111111111, 0.555555555555556, 0.501063232855807],
+        [0.444444444444444, 0.555555555555556, 0.501063232855807],
+        [0.777777777777778, 0.555555555555556, 0.501063232855807],
+        [0.111111111111111, 0.888888888888889, 0.501063232855807],
+        [0.444444444444444, 0.888888888888889, 0.501063232855807],
+        [0.777777777777778, 0.888888888888889, 0.501063232855807],
+        [0.222222222222222, 0.111111111111111, 0.251063232855807],
+        [0.555555555555556, 0.111111111111111, 0.251063232855807],
+        [0.888888888888889, 0.111111111111111, 0.251063232855807],
+        [0.222222222222222, 0.444444444444444, 0.251063232855807],
+        [0.555555555555556, 0.444444444444444, 0.251063232855807],
+        [0.888888888888889, 0.444444444444444, 0.251063232855807],
+        [0.222222222222222, 0.777777777777778, 0.251063232855807],
+        [0.555555555555556, 0.777777777777778, 0.251063232855807],
+        [0.888888888888889, 0.777777777777778, 0.251063232855807],
+        [0.222222222222222, 0.111111111111111, 0.751063232855807],
+        [0.555555555555556, 0.111111111111111, 0.751063232855807],
+        [0.888888888888889, 0.111111111111111, 0.751063232855807],
+        [0.222222222222222, 0.444444444444444, 0.751063232855807],
+        [0.555555555555556, 0.444444444444444, 0.751063232855807],
+        [0.888888888888889, 0.444444444444444, 0.751063232855807],
+        [0.222222222222222, 0.777777777777778, 0.751063232855807],
+        [0.555555555555556, 0.777777777777778, 0.751063232855807],
+        [0.888888888888889, 0.777777777777778, 0.751063232855807],
+        [0.111111111111111, 0.222222222222222, 0.188158257144195],
+        [0.444444444444444, 0.222222222222222, 0.188158257144195],
+        [0.777777777777778, 0.222222222222222, 0.188158257144195],
+        [0.111111111111111, 0.555555555555556, 0.188158257144195],
+        [0.444444444444444, 0.555555555555556, 0.188158257144195],
+        [0.777777777777778, 0.555555555555556, 0.188158257144195],
+        [0.111111111111111, 0.888888888888889, 0.188158257144195],
+        [0.444444444444444, 0.888888888888889, 0.188158257144195],
+        [0.777777777777778, 0.888888888888889, 0.188158257144195],
+        [0.111111111111111, 0.222222222222222, 0.688158257144195],
+        [0.444444444444444, 0.222222222222222, 0.688158257144195],
+        [0.777777777777778, 0.222222222222222, 0.688158257144195],
+        [0.111111111111111, 0.555555555555556, 0.688158257144195],
+        [0.444444444444444, 0.555555555555556, 0.688158257144195],
+        [0.777777777777778, 0.555555555555556, 0.688158257144195],
+        [0.111111111111111, 0.888888888888889, 0.688158257144195],
+        [0.444444444444444, 0.888888888888889, 0.688158257144195],
+        [0.777777777777778, 0.888888888888889, 0.688158257144195],
+        [0.222222222222222, 0.111111111111111, 0.438158257144194],
+        [0.555555555555556, 0.111111111111111, 0.438158257144194],
+        [0.888888888888889, 0.111111111111111, 0.438158257144194],
+        [0.222222222222222, 0.444444444444444, 0.438158257144194],
+        [0.555555555555556, 0.444444444444444, 0.438158257144194],
+        [0.888888888888889, 0.444444444444444, 0.438158257144194],
+        [0.222222222222222, 0.777777777777778, 0.438158257144194],
+        [0.555555555555556, 0.777777777777778, 0.438158257144194],
+        [0.888888888888889, 0.777777777777778, 0.438158257144194],
+        [0.222222222222222, 0.111111111111111, 0.938158257144194],
+        [0.555555555555556, 0.111111111111111, 0.938158257144194],
+        [0.888888888888889, 0.111111111111111, 0.938158257144194],
+        [0.222222222222222, 0.444444444444444, 0.938158257144194],
+        [0.555555555555556, 0.444444444444444, 0.938158257144194],
+        [0.888888888888889, 0.444444444444444, 0.938158257144194],
+        [0.222222222222222, 0.777777777777778, 0.938158257144194],
+        [0.555555555555556, 0.777777777777778, 0.938158257144194],
+        [0.888888888888889, 0.777777777777778, 0.938158257144194],
+    ]
+    numbers = [1 for i in range(36)] + [2 for i in range(36)]
+    supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers)
+    return supercell
+
+
+@pytest.fixture(scope="session")
+def cell_nacl_222() -> SymfcAtoms:
+    """Return 2x2x2 supercell of NaCl."""
     lattice = [
         [11.281120000000000, 0.000000000000000, 0.000000000000000],
         [0.000000000000000, 11.281120000000000, 0.000000000000000],
@@ -218,11 +305,17 @@ def ph_nacl_222() -> tuple[SymfcAtoms, np.ndarray, np.ndarray]:
         17,
     ]
     cell = SymfcAtoms(cell=lattice, scaled_positions=points, numbers=numbers)
+    return cell
+
+
+@pytest.fixture(scope="session")
+def ph_nacl_222(cell_nacl_222) -> tuple[SymfcAtoms, np.ndarray, np.ndarray]:
+    """Return NaCl-222 data."""
     N = 20
     dfset = np.loadtxt(cwd / "dfset_NaCl_222_rd.xz")
     d = dfset[:, :3].reshape(N, -1, 3)
     f = dfset[:, 3:].reshape(N, -1, 3)
-    return cell, d, f
+    return cell_nacl_222, d, f
 
 
 @pytest.fixture(scope="session")

{symfc-1.2.2 → symfc-1.3.1}/tests/test_api.py

@@ -166,3 +166,18 @@ def test_api_si_111_fc4_step(
     np.testing.assert_allclose(fc2_ref, fc2, atol=1e-6)
     np.testing.assert_allclose(fc3_ref, fc3, atol=1e-6)
     np.testing.assert_allclose(fc4_ref, fc4, atol=1e-6)
+
+
+def test_api_estimate_basis_size_NaCl_222(
+    cell_nacl_222: SymfcAtoms,
+):
+    """Test Symfc class."""
+    symfc = Symfc(cell_nacl_222)
+    ref_estimates = {
+        2: 12,
+        3: 768,
+        4: 36864,
+    }
+
+    assert symfc.estimate_basis_size(orders=[2, 3, 4]) == ref_estimates
+    assert symfc.estimate_basis_size(max_order=4) == ref_estimates

{symfc-1.2.2 → symfc-1.3.1}/tests/utils/test_matrix_tools_O2.py

@@ -5,6 +5,7 @@ import pytest
 import scipy
 
 from symfc.spg_reps import SpgRepsBase
+from symfc.utils.cutoff_tools import FCCutoff
 from symfc.utils.matrix_tools_O2 import (
     N3N3_to_NNand33,
     compressed_projector_sum_rules_O2,
@@ -59,6 +60,17 @@ def test_projector_permutation_lat_trans_O2():
         proj_ref[(row, col)] = 0.5
     np.testing.assert_allclose(proj.toarray(), proj_ref)
 
+    proj = projector_permutation_lat_trans_O2(
+        trans_perms,
+        atomic_decompr_idx,
+        fc_cutoff=FCCutoff(supercell, cutoff=1),
+    )
+    proj_ref_cutoff = np.zeros_like(proj_ref)
+    proj_ref_cutoff[0:9, 0:9] = proj_ref[0:9, 0:9]
+    assert proj.trace() == pytest.approx(6.0)
+    assert proj.shape == (18, 18)
+    np.testing.assert_allclose(proj.toarray(), proj_ref_cutoff)
+
 
 def test_compressed_projector_sum_rules_O2():
     """Test compressed_projector_sum_rules_O2."""
@@ -73,3 +85,13 @@ def test_compressed_projector_sum_rules_O2():
     eigvals, _ = np.linalg.eigh(proj.toarray())
     assert proj.shape == (18, 18)
     assert np.count_nonzero(np.isclose(eigvals, 1.0)) == 9
+
+    proj = compressed_projector_sum_rules_O2(
+        trans_perms,
+        n_a_compress_mat,
+        atomic_decompr_idx,
+        fc_cutoff=FCCutoff(supercell, cutoff=1),
+    )
+    """If the cutoff implementation is changed, the trace value may also change."""
+    assert proj.trace() == pytest.approx(15.75)
+    assert len(proj.data) == 18