Merge pull request #32 from xivh/local_corr_test

calc_local_correlations function signature
prisms-center · Dec 10, 2024 · e7951ec · e7951ec
2 parents 3e6f6de + 4c529a6
commit e7951ec
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Showing 2 changed files with 15 additions and 15 deletions.
diff --git a/python/src/clexulator.cpp b/python/src/clexulator.cpp
@@ -1309,10 +1309,10 @@ PYBIND11_MODULE(_clexulator, m) {
 
   m.def(
       "calc_local_correlations",
-      [](clexulator::LocalClexulatorWrapper const &wrapper,
-         clexulator::ConfigDoFValues const &config_dof_values,
-         std::shared_ptr<clexulator::SuperNeighborList const> const
+      [](std::shared_ptr<clexulator::SuperNeighborList const> const
              &supercell_neighbor_list,
+         clexulator::LocalClexulatorWrapper const &wrapper,
+         clexulator::ConfigDoFValues const &config_dof_values,
          Index unitcell_index, Index equivalent_index,
          std::optional<std::vector<unsigned int>> indices) {
         if (wrapper.local_clexulator->size() == 0) {
@@ -1340,12 +1340,12 @@ PYBIND11_MODULE(_clexulator, m) {
 
       Parameters
       ----------
+      supercell_neighbor_list: SuperNeighborList
+          The SuperNeighborList for the supercell consistent with `config_dof_values`.
       local_clexulator: LocalClexulator
           The LocalClexulator used to evaluate local basis functions
       config_dof_values: ConfigDoFValues
           Configuration degree of freedom (DoF) values input to the basis functions.
-      supercell_neighbor_list: SuperNeighborList
-          The SuperNeighborList for the supercell consistent with `config_dof_values`.
       unitcell_index: int
           Linear unit cell index specifying in which unit cell to evaluate the
           local correlations.

diff --git a/python/tests/clexulator/test_correlations.py b/python/tests/clexulator/test_correlations.py
@@ -88,22 +88,22 @@ def test_calc_local_correlations(session_shared_datadir):
         # Test calculate all correlations
         for equivalent_index in range(local_clexulator.n_equivalents()):
             correlations = clex.calc_local_correlations(
-                local_clexulator,
-                dof_values,
-                supercell_neighbor_list,
-                unitcell_index,
-                equivalent_index,
+                local_clexulator=local_clexulator,
+                config_dof_values=dof_values,
+                supercell_neighbor_list=supercell_neighbor_list,
+                unitcell_index=unitcell_index,
+                equivalent_index=equivalent_index,
             )
             assert isinstance(correlations, np.ndarray)
             assert len(correlations) == 6
             # print(unitcell_index, equivalent_index, correlations.tolist())
 
             restricted = clex.calc_local_correlations(
-                local_clexulator,
-                dof_values,
-                supercell_neighbor_list,
-                unitcell_index,
-                equivalent_index,
+                local_clexulator=local_clexulator,
+                config_dof_values=dof_values,
+                supercell_neighbor_list=supercell_neighbor_list,
+                unitcell_index=unitcell_index,
+                equivalent_index=equivalent_index,
                 indices=[1, 2],
             )
             assert isinstance(restricted, np.ndarray)