add OrbitalLocalization to numerical_settings.py

Author: EBB2675

src/nomad_simulations/schema_packages/basis_set.py

@@ -202,9 +202,21 @@ class AtomCenteredFunction(ArchiveSection):
     )
 
     function_type = Quantity(
-        type=MEnum('s', 'p', 'd', 'f', 'g', 'h', 'i', 'j', 'k', 'l',
-                   'sp', 'spd', 'spdf',
-                   ),
+        type=MEnum(
+            's',
+            'p',
+            'd',
+            'f',
+            'g',
+            'h',
+            'i',
+            'j',
+            'k',
+            'l',
+            'sp',
+            'spd',
+            'spdf',
+        ),
         description="""
         L=a+b+c
         The angular momentum of GTO to be added.
@@ -229,7 +241,7 @@ class AtomCenteredFunction(ArchiveSection):
 
     contraction_coefficients = Quantity(
         type=np.float32,
-        shape=['*'], # Flexible shape to handle combined types (e.g. SP, SPD..)
+        shape=['*'],  # Flexible shape to handle combined types (e.g. SP, SPD..)
         description="""
         List of contraction coefficients corresponding to the exponents.
         """,
@@ -255,8 +267,8 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         if self.n_primitive is not None:
             if self.exponents is not None and len(self.exponents) != self.n_primitive:
                 raise ValueError(
-                    f"Mismatch in number of exponents: expected {self.n_primitive}, "
-                    f"found {len(self.exponents)}."
+                    f'Mismatch in number of exponents: expected {self.n_primitive}, '
+                    f'found {len(self.exponents)}.'
                 )
 
         # Resolve combined types
@@ -266,8 +278,8 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
                 expected_coeffs = num_types * self.n_primitive
                 if len(self.contraction_coefficients) != expected_coeffs:
                     raise ValueError(
-                        f"Mismatch in contraction coefficients for {self.function_type} type: "
-                        f"expected {expected_coeffs}, found {len(self.contraction_coefficients)}."
+                        f'Mismatch in contraction coefficients for {self.function_type} type: '
+                        f'expected {expected_coeffs}, found {len(self.contraction_coefficients)}.'
                     )
 
                 # Split coefficients into separate lists for each type
@@ -278,16 +290,18 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 
                 # Debug: Log split coefficients
                 for t, coeffs in self.coefficient_sets.items():
-                    logger.info(f"{t}-type coefficients: {coeffs}")
+                    logger.info(f'{t}-type coefficients: {coeffs}')
             else:
-                logger.warning(f"No contraction coefficients provided for {self.function_type} type.")
+                logger.warning(
+                    f'No contraction coefficients provided for {self.function_type} type.'
+                )
 
         # For single types, ensure coefficients match primitives
         elif self.contraction_coefficients is not None:
             if len(self.contraction_coefficients) != self.n_primitive:
                 raise ValueError(
-                    f"Mismatch in contraction coefficients: expected {self.n_primitive}, "
-                    f"found {len(self.contraction_coefficients)}."
+                    f'Mismatch in contraction coefficients: expected {self.n_primitive}, '
+                    f'found {len(self.contraction_coefficients)}.'
                 )
 
 
@@ -330,7 +344,7 @@ class AtomCenteredBasisSet(BasisSetComponent):
 
     total_number_of_basis_functions = Quantity(
         type=np.int32,
-        description="",
+        description='',
     )
 
     functional_composition = SubSection(

src/nomad_simulations/schema_packages/numerical_settings.py

@@ -952,6 +952,42 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
 
+class OrbitalLocalization(SelfConsistency):
+    """
+    Numerical settings that control orbital localization.
+    """
+
+    localization_method = (
+        Quantity(
+            type=MEnum('FB', 'PM', 'IBO', 'IAOIBO', 'IAOBOYS' 'NEWBOYS' 'AHFB'),
+            description="""
+        Name of the localization method.
+        """,
+        ),
+    )
+
+    orbital_window = (
+        Quantity(
+            shape=['*'],
+            description="""
+        the Molecular orbital range to be localized.
+        """,
+        ),
+    )
+
+    core_threshold = (
+        Quantity(
+            type=np.float64,
+            description="""
+        the energy window for the first occupied MO to be localized (in a.u.).
+        """,
+        ),
+    )
+
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+
 class GTOIntegralDecomposition(NumericalSettings):
     """
     A general class for integral decomposition techniques for Coulomb and exchange integrals.

tests/test_basis_set.py

@@ -426,8 +426,22 @@ def test_quick_step() -> None:
     [
         ('cc-pVTZ', 'GTO', 'orbital', 'cc-pVTZ', 'GTO', 'orbital'),
         ('def2-TZVP', 'GTO', 'auxiliary_scf', 'def2-TZVP', 'GTO', 'auxiliary_scf'),
-        ('aug-cc-pVDZ', 'STO', 'auxiliary_post_hf', 'aug-cc-pVDZ', 'STO', 'auxiliary_post_hf'),
-        ('custom_basis', None, None, 'custom_basis', None, None),  # Undefined type and role
+        (
+            'aug-cc-pVDZ',
+            'STO',
+            'auxiliary_post_hf',
+            'aug-cc-pVDZ',
+            'STO',
+            'auxiliary_post_hf',
+        ),
+        (
+            'custom_basis',
+            None,
+            None,
+            'custom_basis',
+            None,
+            None,
+        ),  # Undefined type and role
     ],
 )
 def test_atom_centered_basis_set_init(
@@ -536,4 +550,3 @@ def test_atom_centered_basis_set_invalid_data():
     # Call normalize to trigger validation
     with pytest.raises(ValueError, match='Mismatch in number of exponents'):
         invalid_function.normalize(None, None)
-