symfc 1.2.2__tar.gz → 1.3.0__tar.gz

{symfc-1.2.2/src/symfc.egg-info → symfc-1.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: symfc
-Version: 1.2.2
+Version: 1.3.0
 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-1.3.0}/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."""
@@ -276,8 +281,7 @@ 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,
@@ -306,6 +310,59 @@ 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,
+                    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.")

{symfc-1.2.2 → symfc-1.3.0}/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-1.3.0}/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-1.3.0}/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-1.3.0}/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-1.3.0}/src/symfc/version.py

@@ -1,3 +1,3 @@
 """Version number of the package."""
 
-__version__ = "1.2.2"
+__version__ = "1.3.0"

{symfc-1.2.2 → symfc-1.3.0/src/symfc.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: symfc
-Version: 1.2.2
+Version: 1.3.0
 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-1.3.0}/tests/conftest.py

@@ -78,8 +78,8 @@ 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_nacl_222() -> SymfcAtoms:
+    """Return 2x2x2 supercell of NaCl."""
     lattice = [
         [11.281120000000000, 0.000000000000000, 0.000000000000000],
         [0.000000000000000, 11.281120000000000, 0.000000000000000],
@@ -218,11 +218,17 @@ 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-1.3.0}/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