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Fix reference CN for Ac and Cm (#40)
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@marvinfriede
marvinfriede authored Jan 15, 2024
1 parent 3397689 commit 2fb57c1
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Showing 3 changed files with 89 additions and 89 deletions.
22 changes: 11 additions & 11 deletions src/tad_dftd4/params.py
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Original file line number Diff line number Diff line change
Expand Up @@ -898,21 +898,21 @@
],
[
0.00000000000000, # Am
0.76201480627060,
1.54385828971863,
2.39868640899658,
3.99497199058533,
4.80997991561890,
0.78272187709808,
1.58581125736237,
2.46386861801147,
4.10353183746338,
4.94068670272827,
0.00000000000000,
],
[
0.00000000000000, # Cm
0.83212512731552,
1.64380240440369,
2.46540093421936,
3.25204372406006,
4.04486131668091,
4.84447526931763,
0.8347442150116,
1.64897620677948,
2.47316074371338,
3.26227951049805,
4.05759239196777,
4.85972309112549,
],
[
0.00000000000000, # Bk
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154 changes: 77 additions & 77 deletions test/test_disp/samples.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1027,7 +1027,7 @@ class Record(Molecule, Refs):
{
"q": torch.tensor(
[
6.352363671348717e-01,
+6.352363671348717e-01,
-2.117462362670332e-01,
-2.117468436581089e-01,
-2.117432872097296e-01,
Expand All @@ -1036,28 +1036,28 @@ class Record(Molecule, Refs):
),
"disp": torch.tensor(
[
-9.3997982313329337e-04,
-4.6301059954583521e-04,
-4.6297660992900051e-04,
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-9.3960116555182624e-04,
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-4.6280793520723541e-04,
],
dtype=torch.double,
),
"disp2": torch.tensor(
[
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],
dtype=torch.double,
),
"disp3": torch.tensor(
[
+6.1984244771259546e-09,
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+9.7459708539529044e-08,
],
dtype=torch.double,
),
Expand All @@ -1068,88 +1068,88 @@ class Record(Molecule, Refs):
"q": torch.tensor(
[
-3.305094571137845e-01,
1.045149602532968e-01,
+1.045149602532968e-01,
-1.773960379881043e00,
3.331467348040358e-01,
4.951411452461927e-01,
4.707822787779681e-02,
2.743911400307595e-01,
3.246927331906781e-01,
1.425159600492128e-01,
1.419982718793466e-01,
2.277998732736134e-01,
2.177188049669549e-01,
1.066816495299460e-01,
1.796290415002953e-01,
+3.331467348040358e-01,
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+1.796290415002953e-01,
-2.972753601075876e-01,
-3.751406822706739e-01,
1.815773367709599e-01,
+1.815773367709599e-01,
],
dtype=torch.float64,
),
"disp": torch.tensor(
[
-6.9063555211996757e-03,
-8.4866081258503610e-03,
-1.5606957961072051e-02,
-9.3150642014858242e-03,
-9.9199178790030373e-03,
-8.3652539938101449e-03,
-5.6334500079658475e-03,
-1.0979193521027822e-02,
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-1.0681974287191583e-02,
-1.7862860006978613e-02,
],
dtype=torch.double,
),
"disp2": torch.tensor(
[
-6.9135714732367713e-03,
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-1.5631214742266784e-02,
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],
dtype=torch.double,
),
"disp3": torch.tensor(
[
+7.2159520370904534e-06,
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+2.4256781194729662e-05,
+1.4728506552354082e-05,
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+7.2909738010926691e-06,
],
dtype=torch.double,
),
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2 changes: 1 addition & 1 deletion test/test_grad/test_hessian.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def test_fail() -> None:
param = {"a1": numbers}

# differentiable variable is not a tensor
with pytest.raises(RuntimeError):
with pytest.raises(ValueError):
hessian(dftd4, (numbers, positions, param), argnums=2)


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