EmpiricalDispersionModel

src/nomad_simulations/schema_packages/model_method.py

@@ -218,12 +218,11 @@ def normalize(self, archive, logger):
             )
 
 
-class ExplicitDispersionModel(BaseModelMethod):
-    """Explicit dispersion / vdW treatment used together with an ab-initio method.
+class EmpiricalDispersionModel(BaseModelMethod):
+    """Empirical dispersion correction used together with an ab-initio method.
 
     Covers pairwise-additive (D2/D3/D3(BJ)/D4), density-dependent (TS/TS-SCS),
-    many-body dispersion (MBD, e.g. MBD@rsSCS), and non-local correlation
-    functionals (VV10, rVV10, vdW-DF family, XDM).
+    many-body dispersion (MBD, e.g. MBD@rsSCS), and exchange-hole based XDM.
 
     References
     ----------
@@ -232,13 +231,12 @@ class ExplicitDispersionModel(BaseModelMethod):
     • S. Grimme et al., J. Chem. Phys. 136, 154105 (2012) - DFT-D3(BJ)
     • A. Tkatchenko, M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009) - TS
     • A. Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) - MBD
-    • O. A. Vydrov, T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) - VV10
     • C. Steinmann, WIREs Comput. Mol. Sci. 10, e1438 (2020) - overview
     """
 
     model = Quantity(
         type=MEnum(
-            # Pairwise / density-dependent
+            # Pairwise / density-dependent empirical models
             'D2',
             'D3',
             'D3BJ',
@@ -252,26 +250,12 @@ class ExplicitDispersionModel(BaseModelMethod):
             'MBD@rsSCS',
             # Exchange-hole based
             'XDM',
-            # Non-local correlation functionals
-            'VV10',
-            'rVV10',
-            'vdW-DF',
-            'vdW-DF2',
-            'optB88-vdW',
-            'optB86b-vdW',
-            'SCAN+rVV10',
-            'BEEF-vdW',
         ),
         description="""
-        Identifier of the explicit dispersion / vdW model.
+        Identifier of the empirical dispersion correction model.
         """,
     )
 
-    is_embedded_in_xc = Quantity(
-        type=bool,
-        description='True if dispersion is part of the XC functional (e.g. SCAN+rVV10).',
-    )
-
     damping_function = Quantity(
         type=MEnum('zero', 'BJ', 'fermi', 'rational'),
         description='Short-range damping: D3{zero,BJ}, TS{fermi}, XDM{rational}.',
@@ -283,12 +267,6 @@ class ExplicitDispersionModel(BaseModelMethod):
         description="Base XC functional used/tuned for (e.g. 'PBE', 'SCAN', 'B3LYP').",
     )
 
-    # Kernel family choice, when applicable. This is a model identifier, not a numerical knob.
-    nonlocal_kernel = Quantity(
-        type=MEnum('DRSLL', 'LMKLL', 'VV10', 'rVV10'),
-        description='Nonlocal correlation kernel flavor (when applicable).',
-    )
-
 
 class RelativityModel(BaseModelMethod):
     """

src/nomad_simulations/schema_packages/numerical_settings.py

@@ -1289,7 +1289,7 @@ class SolvationSettings(NumericalSettings):
 
 class DispersionKnob(ArchiveSection):
     """
-    A single typed numerical knob for an explicit dispersion / vdW correction.
+    A single typed numerical knob for an empirical dispersion correction.
 
     This is a "typed physical constraint" record: it stores one scalar value
     together with semantics that disambiguate what the value controls.
@@ -1305,14 +1305,12 @@ class DispersionKnob(ArchiveSection):
             'a1',
             'a2',
             'sR',
-            # Nonlocal kernel parameter
-            'b',
             # Many-body screening / range separation
             'beta',
         ),
         description="""
         Identifies the dispersion parameter using standard notation.
-        (e.g. s6, a1, beta, b).
+        (e.g. s6, a1, beta).
 
         All dispersion knobs are dimensionless.
         """,
@@ -1323,7 +1321,6 @@ class DispersionKnob(ArchiveSection):
             'pairwise',
             'three_body_atm',
             'many_body',
-            'nonlocal_kernel',
             'density_partitioning',
         ),
         description="""
@@ -1341,7 +1338,7 @@ class DispersionKnob(ArchiveSection):
 
 class DispersionSettings(NumericalSettings):
     """
-    Numerical and evaluation settings for an explicit dispersion / vdW correction.
+    Numerical and evaluation settings for an empirical dispersion correction.
 
     This section contains discrete switches and environment choices (e.g. whether
     to include higher-order dispersion terms, which density partitioning is used),
@@ -1412,7 +1409,7 @@ class DispersionSettings(NumericalSettings):
 
         Examples:
           • D3BJ:  s6/s8 (pairwise), a1/a2 (pairwise), optionally s9 (three_body_atm)
-          • rVV10: b (nonlocal_kernel)
+          • MBD@rsSCS: beta (many_body)
         """,
     )
 

tests/test_model_method.py

@@ -10,7 +10,7 @@
     DFT,
     TB,
     ActiveSpace,
-    ExplicitDispersionModel,
+    EmpiricalDispersionModel,
     ImplicitSolvationModel,
     MultireferencePT,
     MultireferenceSCF,
@@ -630,7 +630,7 @@ def test_dft_contributions_solvation_dispersion_relativity_normalize():
         refractive_index=1.33,
     )
 
-    edm = ExplicitDispersionModel(
+    edm = EmpiricalDispersionModel(
         model='D3BJ',
         damping_function='BJ',
     )
@@ -650,7 +650,7 @@ def test_dft_contributions_solvation_dispersion_relativity_normalize():
 
     assert len(dft.contributions) == 3
     assert isinstance(dft.contributions[0], ImplicitSolvationModel)
-    assert isinstance(dft.contributions[1], ExplicitDispersionModel)
+    assert isinstance(dft.contributions[1], EmpiricalDispersionModel)
     assert isinstance(dft.contributions[2], RelativityModel)
 
     # Solvation