From f1167159275ae336bce4f3a480e43abb36206ce9 Mon Sep 17 00:00:00 2001 From: Marvin Friede <51965259+marvinfriede@users.noreply.github.com> Date: Fri, 22 Dec 2023 11:09:07 +0100 Subject: [PATCH] Store radii (#42) --- setup.cfg | 5 +- src/tad_dftd3/data/r4r2.py | 4 +- src/tad_dftd3/data/radii.py | 5406 +--------------------------------- src/tad_dftd3/data/vdw-d3.pt | Bin 0 -> 87275 bytes test/test_model/test_load.py | 7 +- 5 files changed, 40 insertions(+), 5382 deletions(-) create mode 100644 src/tad_dftd3/data/vdw-d3.pt 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, - 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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 0000000000000000000000000000000000000000..32626cd35548ba7fbb3cd6c1c49c16cb7a6c151f GIT binary patch literal 87275 zcmeFadGrs}{|A1HvXsaYp-iYyBuOdi3PnPn=ibqm+x#uhgY?{oM8IAnOALL)nO?$x75 z*UtTJ>eaJv(aUb_()HG^U7Fm~xnI#fg{xoQr%1m(MKAAjM6FgW3Kc%`yHlq=dZ4<0 z{NkIg#*?8-{1fB!2k8Y|N9K{zI4k`H$hVUhhyJr1xUD~Ez@qdo{VI_|OCX@fFazi|-Uo~-_G5W*Czh{$fbAJjmhJrbaN@EjSbxL0s4tAzh4a&+ zK1X}9)=P0+eA4&8Y{@u2$F&{G{?pFruCGx~Xjua2N>1VLbJ_v@-!+Imjs&_TXYoFR z2IBna%*LoEDcYX(wcUsF!m|Z|QOg!+UsQVDvAEw!C-c0K#B6zEKF7}TY{&H9a9vz! zEimc+66>oxiO17M?ANA6*`KY7qCS6r6a4OPu1#E51(;rZ3^18J0GO5ek=SJ-&<{Qz z7>0k(dY@|xOujC|^A>%8a`<2jkI$-%`zDjeqP>3pXxu+LZwcFRb`L&B%l^1N?fnX_ ziz-yd^Sefl=N)l3>%V>|>mRk5{d)GF#BF7G-F2q}-N*-UT$p7`Q5L$-d$C-17SB7P 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zbI61AJ$#Iv;e14V6+6j$@xI{?aL!Sl3G2>!Ffa5}Q2A|)8~(fOZ`9wYz6|+b-Z3xi zmG}txV_s0?6Uuy9k61t1ca!^}gO}~lW%GWYrCr;l#s3W*-2Q7Rb?AUl{TJ<=2BZ<= z_8&Rw$OAVz^1yLF8#Q*!pl!EF!~b{xHeG)48~pV*2k*XA+n-we-_XJB7L#~~6<*n3 z>cwr(i~sAg_!po1#~U3m;)oF&9zOce)^Gp&+&X>ko3FJ!{rk5!+PL+*|Nd5;Klk0C zyS0n&YAuEiUS^pM^r1D{_l=LY*Z&8drRPW5hFJWs?R(2ErW1$x^Wy&8ynpsT0alKo4gdfE literal 0 HcmV?d00001 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))