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Fix typos referencing D4 instead of D3 (#152)
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python/README.rst

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@@ -110,7 +110,7 @@ For convenience ``DFTD3`` allows to combine itself with another calculator by us
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>>> from ase.build import molecule
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>>> from ase.calculators.emt import EMT
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>>> from dftd4.ase import DFTD3
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>>> from dftd3.ase import DFTD3
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>>> atoms = molecule("C60")
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>>> atoms.calc = DFTD3(method="pbe", damping="d3bj").add_calculator(EMT())
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>>> atoms.get_potential_energy()

python/dftd3/pyscf.py

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@@ -192,7 +192,7 @@ def kernel(self) -> Tuple[float, np.ndarray]:
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Returns
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-------
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float, ndarray
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The energy and gradient of the DFT-D4 dispersion correction.
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The energy and gradient of the DFT-D3 dispersion correction.
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Examples
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--------
@@ -207,8 +207,8 @@ def kernel(self) -> Tuple[float, np.ndarray]:
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... H 0.000000 0.000000 -5.444276
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... '''
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... )
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>>> d4 = disp.DFTD3Dispersion(mol, xc="PBE0")
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>>> energy, gradient = d4.kernel()
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>>> d3 = disp.DFTD3Dispersion(mol, xc="PBE0")
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>>> energy, gradient = d3.kernel()
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>>> energy
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array(-0.00303589)
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>>> gradient

python/dftd3/test_ase.py

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@@ -36,7 +36,7 @@ def get_calcs(calc) -> Iterator[ase.calculators.calculator.Calculator]:
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@pytest.mark.skipif(ase is None, reason="requires ase")
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def test_ase_scand4():
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def test_ase_scand3():
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thr = 1.0e-6
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forces = np.array(
@@ -67,7 +67,7 @@ def test_ase_scand4():
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@pytest.mark.skipif(ase is None, reason="requires ase")
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def test_ase_tpssd4():
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def test_ase_tpssd3():
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thr = 1.0e-6
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forces = np.array(

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