More tests

src/dxtb/_src/components/interactions/dispersion/d4sc.py

@@ -42,16 +42,16 @@
 
 from ..base import Interaction, InteractionCache
 
-__all__ = ["D4SC", "LABEL_D4SC", "new_d4sc"]
+__all__ = ["DispersionD4SC", "LABEL_DispersionD4SC", "new_d4sc"]
 
 
-LABEL_D4SC = "D4SC"
-"""Label for the :class:`.D4SC` interaction, coinciding with the class name."""
+LABEL_DispersionD4SC = "DispersionD4SC"
+"""Label for the :class:`.DispersionD4SC` interaction, coinciding with the class name."""
 
 
-class D4SCCache(InteractionCache, TensorLike):
+class DispersionDispersionD4SCCache(InteractionCache, TensorLike):
     """
-    Restart data for the :class:`.D4SC` interaction.
+    Restart data for the :class:`.DispersionD4SC` interaction.
 
     Note
     ----
@@ -127,9 +127,9 @@ def restore(self) -> None:
         self.dispmat = self.__store.dispmat
 
 
-class D4SC(Interaction):
+class DispersionD4SC(Interaction):
     """
-    Self-consistent D4 dispersion correction (:class:`.D4SC`).
+    Self-consistent D4 dispersion correction (:class:`.DispersionD4SC`).
     """
 
     param: dict[str, Tensor]
@@ -175,7 +175,7 @@ def get_cache(
         positions: Tensor | None = None,
         ihelp: IndexHelper | None = None,
         **_,
-    ) -> D4SCCache:
+    ) -> DispersionDispersionD4SCCache:
         """
         Create restart data for individual interactions.
 
@@ -188,26 +188,28 @@ def get_cache(
 
         Returns
         -------
-        D4SCCache
+        DispersionDispersionD4SCCache
             Restart data for the interaction.
 
         Note
         ----
-        If the :class:`.D4SC` interaction is evaluated within the
+        If the :class:`.DispersionD4SC` interaction is evaluated within the
         :class:`dxtb.components.InteractionList`, ``positions`` will be passed
         as an argument, too. Hence, it is necessary to absorb the ``positions``
         in the signature of the function (also see
         :meth:`dxtb.components.Interaction.get_cache`).
         """
         if numbers is None:
-            raise ValueError("Atomic numbers are required for D4SC cache.")
+            raise ValueError(
+                "Atomic numbers are required for DispersionD4SC cache."
+            )
         if positions is None:
             raise ValueError("Positions are required for ES2 cache.")
 
         cachvars = (numbers.detach().clone(),)
 
         if self.cache_is_latest(cachvars) is True:
-            if not isinstance(self.cache, D4SCCache):
+            if not isinstance(self.cache, DispersionDispersionD4SCCache):
                 raise TypeError(
                     f"Cache in {self.label} is not of type '{self.label}."
                     "Cache'. This can only happen if you manually manipulate "
@@ -241,19 +243,21 @@ def get_cache(
         )
         dispmat = edisp.unsqueeze(-1).unsqueeze(-1) * self.model.rc6
 
-        self.cache = D4SCCache(cn, dispmat)
+        self.cache = DispersionDispersionD4SCCache(cn, dispmat)
 
         return self.cache
 
-    def get_atom_energy(self, charges: Tensor, cache: D4SCCache) -> Tensor:
+    def get_atom_energy(
+        self, charges: Tensor, cache: DispersionDispersionD4SCCache
+    ) -> Tensor:
         """
         Calculate the D4 dispersion correction energy.
 
         Parameters
         ----------
         charges : Tensor
             Atomic charges of all atoms.
-        cache : D4SCCache
+        cache : DispersionDispersionD4SCCache
             Restart data for the interaction.
 
         Returns
@@ -269,15 +273,17 @@ def get_atom_energy(self, charges: Tensor, cache: D4SCCache) -> Tensor:
             optimize=[(0, 1), (0, 1)],
         )
 
-    def get_atom_potential(self, charges: Tensor, cache: D4SCCache) -> Tensor:
+    def get_atom_potential(
+        self, charges: Tensor, cache: DispersionDispersionD4SCCache
+    ) -> Tensor:
         """
         Calculate the D4 dispersion correction potential.
 
         Parameters
         ----------
         charges : Tensor
             Atomic charges of all atoms.
-        cache : D4SCCache
+        cache : DispersionDispersionD4SCCache
             Restart data for the interaction.
 
         Returns
@@ -299,9 +305,9 @@ def new_d4sc(
     par: Param,
     device: torch.device | None = None,
     dtype: torch.dtype | None = None,
-) -> D4SC | None:
+) -> DispersionD4SC | None:
     """
-    Create new instance of :class:`.D4SC`.
+    Create new instance of :class:`.DispersionD4SC`.
 
     Parameters
     ----------
@@ -312,8 +318,8 @@ def new_d4sc(
 
     Returns
     -------
-    D4SC | None
-        Instance of the :class:`.D4SC` class or ``None`` if no :class:`.D4SC` is
+    DispersionD4SC | None
+        Instance of the :class:`.DispersionD4SC` class or ``None`` if no :class:`.DispersionD4SC` is
         used.
     """
 
@@ -355,4 +361,6 @@ def new_d4sc(
     model = d4.model.D4Model(numbers, ref_charges="gfn2", **dd)
     cutoff = d4.cutoff.Cutoff(disp2=50.0, disp3=25.0, **dd)
 
-    return D4SC(param, model=model, rcov=rcov, r4r2=r4r2, cutoff=cutoff, **dd)
+    return DispersionD4SC(
+        param, model=model, rcov=rcov, r4r2=r4r2, cutoff=cutoff, **dd
+    )

src/dxtb/_src/components/interactions/list.py

@@ -39,7 +39,7 @@
 from .container import Charges, Potential
 from .coulomb.secondorder import ES2, LABEL_ES2
 from .coulomb.thirdorder import ES3, LABEL_ES3
-from .dispersion.d4sc import D4SC, LABEL_D4SC
+from .dispersion.d4sc import DispersionD4SC, LABEL_DispersionD4SC
 from .field.efield import LABEL_EFIELD, ElectricField
 from .field.efieldgrad import LABEL_EFIELD_GRAD, ElectricFieldGrad
 
@@ -273,7 +273,9 @@ def get_potential(
     ###########################################################################
 
     @overload
-    def get_interaction(self, name: Literal["D4SC"]) -> D4SC: ...
+    def get_interaction(
+        self, name: Literal["DispersionD4SC"]
+    ) -> DispersionD4SC: ...
 
     @overload
     def get_interaction(
@@ -300,7 +302,7 @@ def get_interaction(self, name: str) -> Interaction:
     @_docstring_reset
     def reset_d4sc(self) -> Interaction:
         """Reset tensor attributes to a detached clone of the current state."""
-        return self.reset(LABEL_D4SC)
+        return self.reset(LABEL_DispersionD4SC)
 
     @_docstring_reset
     def reset_efield(self) -> Interaction:
@@ -326,7 +328,7 @@ def reset_es3(self) -> Interaction:
 
     @_docstring_update
     def update_d4sc(self, **kwargs: Any) -> Interaction:
-        return self.update(LABEL_D4SC, **kwargs)
+        return self.update(LABEL_DispersionD4SC, **kwargs)
 
     @_docstring_update
     def update_efield(

src/dxtb/_src/components/interactions/solvation/alpb.py

@@ -60,6 +60,7 @@
 import torch
 from tad_mctc import storch
 from tad_mctc.batch import real_pairs
+from tad_mctc.convert import any_to_tensor
 from tad_mctc.data import VDW_D3
 from tad_mctc.math import einsum
 
@@ -82,6 +83,8 @@
 
 DEFAULT_KERNEL = "p16"
 DEFAULT_ALPB = True
+DEFAULT_BORN_SCALE = 1.0
+DEFAULT_BORN_OFFSET = 0.0
 
 __all__ = ["GeneralizedBorn", "new_solvation"]
 
@@ -338,6 +341,7 @@ def get_atom_gradient(
 def new_solvation(
     numbers: Tensor,
     par: Param,
+    dielectric_constant: Tensor | float | int = 80.3,
     device: torch.device | None = None,
     dtype: torch.dtype | None = None,
 ) -> GeneralizedBorn | None:
@@ -360,6 +364,9 @@ def new_solvation(
     if hasattr(par, "solvation") is False or par.solvation is None:
         return None
 
+    if hasattr(par.solvation, "alpb") is False or par.solvation.alpb is None:
+        return None
+
     if device is not None:
         if device != numbers.device:
             raise DeviceError(
@@ -372,11 +379,22 @@ def new_solvation(
         "dtype": dtype if dtype is not None else get_default_dtype(),
     }
 
-    s = par.solvation  # type: ignore
-    epsilon = torch.tensor(s.epsilon.gexp, **dd)
+    s = par.solvation.alpb  # type: ignore
     alpb = s.alpb if hasattr(s, "alpb") else DEFAULT_ALPB
     kernel = s.kernel if hasattr(s, "kernel") else DEFAULT_KERNEL
+    born_scale = (
+        s.born_scale if hasattr(s, "born_scale") else DEFAULT_BORN_SCALE
+    )
+    born_offset = (
+        s.born_offset if hasattr(s, "born_offset") else DEFAULT_BORN_OFFSET
+    )
 
     return GeneralizedBorn(
-        numbers, dielectric_constant=epsilon, alpb=alpb, kernel=kernel, **dd
+        numbers,
+        dielectric_constant=any_to_tensor(dielectric_constant),
+        alpb=alpb,
+        kernel=kernel,
+        born_scale=born_scale,
+        born_offset=born_offset,
+        **dd,
     )

src/dxtb/_src/param/base.py

@@ -46,6 +46,7 @@
 from .meta import Meta
 from .multipole import Multipole
 from .repulsion import Repulsion
+from .solvation import Solvation
 from .thirdorder import ThirdOrder
 
 __all__ = ["Param"]
@@ -91,6 +92,8 @@ class Param(BaseModel):
     thirdorder: Optional[ThirdOrder] = None
     """Definition of the isotropic third-order charge interactions."""
 
+    solvation: Optional[Solvation] = None
+
     def clean_model_dump(self) -> dict[str, Any]:
         """
         Clean the model from any `None` values.

src/dxtb/_src/param/solvation.py

@@ -0,0 +1,60 @@
+# This file is part of dxtb.
+#
+# SPDX-Identifier: Apache-2.0
+# Copyright (C) 2024 Grimme Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""
+Parametrization: Electrostatics (3rd order)
+===========================================
+
+Definition of the isotropic third-order onsite correction.
+"""
+
+from __future__ import annotations
+
+from typing import Optional
+
+from pydantic import BaseModel
+
+__all__ = ["ALPB", "Solvation"]
+
+
+class ALPB(BaseModel):
+    """Representation of shell-resolved third-order electrostatics."""
+
+    alpb: bool
+    """Use analytical linearized Poisson-Boltzmann model."""
+
+    kernel: str
+    """
+    Born interaction kernels. Either classical Still kernel or P16 kernel
+    by Lange (JCTC 2012, 8, 1999-2011).
+    """
+
+    born_scale: float
+    """Scaling factor for Born radii."""
+
+    born_offset: float
+    """Offset parameter for Born radii integration."""
+
+
+class Solvation(BaseModel):
+    """
+    Representation of the isotropic third-order onsite correction.
+    """
+
+    alpb: Optional[ALPB] = None
+    """
+    Whether the third order contribution is shell-dependent or only atomwise.
+    """

src/dxtb/components/dispersion.py

@@ -30,5 +30,15 @@
 from dxtb._src.components.classicals.dispersion import (
     new_dispersion as new_dispersion,
 )
+from dxtb._src.components.interactions.dispersion import (
+    DispersionD4SC as DispersionD4SC,
+)
+from dxtb._src.components.interactions.dispersion import new_d4sc as new_d4sc
 
-__all__ = ["DispersionD3", "DispersionD4", "new_dispersion"]
+__all__ = [
+    "DispersionD3",
+    "DispersionD4",
+    "new_dispersion",
+    "new_d4sc",
+    "DispersionD4SC",
+]

test/test_classical/test_dispersion/test_d4sc.py

@@ -61,7 +61,7 @@ def test_single(dtype: torch.dtype, name: str):
     calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd)
 
     result = calc.singlepoint(positions, charges)
-    d4sc = calc.interactions.get_interaction("D4SC")
+    d4sc = calc.interactions.get_interaction("DispersionD4SC")
     cache = d4sc.get_cache(numbers=numbers, positions=positions)
 
     edisp = d4sc.get_energy(result.charges, cache, calc.ihelp)
@@ -99,7 +99,7 @@ def test_batch(dtype: torch.dtype, name1: str, name2: str):
     calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd)
 
     result = calc.singlepoint(positions)
-    d4sc = calc.interactions.get_interaction("D4SC")
+    d4sc = calc.interactions.get_interaction("DispersionD4SC")
     cache = d4sc.get_cache(numbers=numbers, positions=positions)
 
     edisp = d4sc.get_energy(result.charges, cache, calc.ihelp)

test/test_coulomb/test_es3_general.py

@@ -24,6 +24,8 @@
 import pytest
 import torch
 from tad_mctc.convert import str_to_device
+from tad_mctc.exceptions import DeviceError
+from tad_mctc.typing import MockTensor
 
 from dxtb import GFN1_XTB, IndexHelper
 from dxtb._src.components.interactions.coulomb import thirdorder as es3
@@ -117,3 +119,16 @@ def test_change_device_fail() -> None:
     # trying to use setter
     with pytest.raises(AttributeError):
         cls.device = "cpu"
+
+
+def test_device_fail_numbers() -> None:
+    n = torch.tensor([3, 1], device="cpu")
+    numbers = MockTensor(n)
+    numbers.device = "cuda"
+
+    # works
+    _ = es3.new_es3(n, GFN1_XTB, device=torch.device("cpu"))
+
+    # fails
+    with pytest.raises(DeviceError):
+        es3.new_es3(numbers, GFN1_XTB, device=torch.device("cpu"))