diff --git a/setup.cfg b/setup.cfg index 6830f29..7401d3d 100644 --- a/setup.cfg +++ b/setup.cfg @@ -56,5 +56,6 @@ tox = [options.package_data] tad_dftd3 = py.typed - *.npy - *.npz + **/*.npy + **/*.npz + **/*.pt diff --git a/src/tad_dftd3/data/r4r2.py b/src/tad_dftd3/data/r4r2.py index 4033c2a..559567c 100644 --- a/src/tad_dftd3/data/r4r2.py +++ b/src/tad_dftd3/data/r4r2.py @@ -18,8 +18,8 @@ PBE0/def2-QZVP atomic values calculated by S. Grimme in Gaussian (2010), rare gases recalculated by J. Mewes with PBE0/aug-cc-pVQZ in Dirac (2018). -Also new super heavies Cn,Nh,Fl,Lv,Og and Am-Rg calculated at 4c-PBE/Dyall-AE4Z -(Dirac 2022) +Also new super heavies Cn, Nh, Fl, Lv, Og and Am-Rg calculated at +4c-PBE/Dyall-AE4Z (Dirac 2022). """ import torch diff --git a/src/tad_dftd3/data/radii.py b/src/tad_dftd3/data/radii.py index 9dbe2b8..3a66a47 100644 --- a/src/tad_dftd3/data/radii.py +++ b/src/tad_dftd3/data/radii.py @@ -17,5390 +17,42 @@ =========== Data arrays for atomic constants like covalent radii or van-der-Waals radii. + +The `vdw_rad_d3` were previously stored explicitly in one list and then +reshaped to the required `(MAX_ELEMENT, MAX_ELEMENT)` tensor. For the old +version, see older commits (e.g. https://github.com/dftd3/tad-dftd3/blob/ecc50f19adb8aa8baa38a188d04228c4f26975d6/src/tad_dftd3/data/radii.py) """ +import os.path as op +from typing import Optional + import torch from tad_mctc.data.radii import COV_D3 -from tad_mctc.typing import Tensor -from tad_mctc.units.length import ANGSTROM_TO_BOHR - -__all__ = ["COV_D3", "VDW_D3"] +from ..typing import Tensor -_vdw_rad_d3 = ANGSTROM_TO_BOHR * torch.tensor( - [ - 2.1823, - 1.8547, - 1.7347, - 2.9086, - 2.5732, - 3.4956, - 2.3550, - 2.5095, - 2.9802, - 3.0982, - 2.5141, - 2.3917, - 2.9977, - 2.9484, - 3.2160, - 2.4492, - 2.2527, - 3.1933, - 3.0214, - 2.9531, - 2.9103, - 2.3667, - 2.1328, - 2.8784, - 2.7660, - 2.7776, - 2.7063, - 2.6225, - 2.1768, - 2.0625, - 2.6395, - 2.6648, - 2.6482, - 2.5697, - 2.4846, - 2.4817, - 2.0646, - 1.9891, - 2.5086, - 2.6908, - 2.6233, - 2.4770, - 2.3885, - 2.3511, - 2.2996, - 1.9892, - 1.9251, - 2.4190, - 2.5473, - 2.4994, - 2.4091, - 2.3176, - 2.2571, - 2.1946, - 2.1374, - 2.9898, - 2.6397, - 3.6031, - 3.1219, - 3.7620, - 3.2485, - 2.9357, - 2.7093, - 2.5781, - 2.4839, - 3.7082, - 2.5129, - 2.7321, - 3.1052, - 3.2962, - 3.1331, - 3.2000, - 2.9586, - 3.0822, - 2.8582, - 2.7120, - 3.2570, - 3.4839, - 2.8766, - 2.7427, - 3.2776, - 3.2363, - 3.5929, - 3.2826, - 3.0911, - 2.9369, - 2.9030, - 2.7789, - 3.3921, - 3.3970, - 4.0106, - 2.8884, - 2.6605, - 3.7513, - 3.1613, - 3.3605, - 3.3325, - 3.0991, - 2.9297, - 2.8674, - 2.7571, - 3.8129, - 3.3266, - 3.7105, - 3.7917, - 2.8304, - 2.5538, - 3.3932, - 3.1193, - 3.1866, - 3.1245, - 3.0465, - 2.8727, - 2.7664, - 2.6926, - 3.4608, - 3.2984, - 3.5142, - 3.5418, - 3.5017, - 2.6190, - 2.4797, - 3.1331, - 3.0540, - 3.0651, - 2.9879, - 2.9054, - 2.8805, - 2.7330, - 2.6331, - 3.2096, - 3.5668, - 3.3684, - 3.3686, - 3.3180, - 3.3107, - 2.4757, - 2.4019, - 2.9789, - 3.1468, - 2.9768, - 2.8848, - 2.7952, - 2.7457, - 2.6881, - 2.5728, - 3.0574, - 3.3264, - 3.3562, - 3.2529, - 3.1916, - 3.1523, - 3.1046, - 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4.3000, - 4.3286, - 4.1429, - ] -) # fmt: off - - -def _load_vdw_rad_d3(dtype: torch.dtype = torch.double) -> Tensor: - # pylint: disable=import-outside-toplevel - import math - - n_element = (math.isqrt(8 * _vdw_rad_d3.shape[0] + 1) - 1) // 2 + 1 +__all__ = ["COV_D3", "VDW_D3"] - rad = torch.zeros((n_element, n_element), dtype=dtype) - for i in range(1, n_element): - for j in range(1, n_element): - ij = i * (i - 1) // 2 + j - 1 if j < i else j * (j - 1) // 2 + i - 1 - rad[i, j] = _vdw_rad_d3[ij] - return rad +def _load_vdw_rad_d3( + dtype: torch.dtype = torch.double, device: Optional[torch.device] = None +) -> Tensor: + """ + Load reference VDW radii from file. + + Parameters + ---------- + dtype : torch.dtype, optional + Floating point precision for tensor. Defaults to `torch.double`. + device : Optional[torch.device], optional + Device of tensor. Defaults to None. + + Returns + ------- + Tensor + VDW radii. + """ + path = op.join(op.dirname(__file__), "vdw-d3.pt") + return torch.load(path).type(dtype).to(device) VDW_D3 = _load_vdw_rad_d3() diff --git a/src/tad_dftd3/data/vdw-d3.pt b/src/tad_dftd3/data/vdw-d3.pt new file mode 100644 index 0000000..32626cd Binary files /dev/null and b/src/tad_dftd3/data/vdw-d3.pt differ diff --git a/test/test_model/test_load.py b/test/test_model/test_load.py index c7a7dc4..14637a2 100644 --- a/test/test_model/test_load.py +++ b/test/test_model/test_load.py @@ -17,7 +17,7 @@ """ import torch -from tad_dftd3 import defaults, reference +from tad_dftd3 import data, defaults, reference def test_ref() -> None: @@ -25,3 +25,8 @@ def test_ref() -> None: assert c6.shape == torch.Size( (defaults.MAX_ELEMENT, defaults.MAX_ELEMENT, 7, 7), ) + + +def test_vdw() -> None: + vdw = data.radii._load_vdw_rad_d3(dtype=torch.double) + assert vdw.shape == torch.Size((defaults.MAX_ELEMENT, defaults.MAX_ELEMENT))