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lines changed Original file line number Diff line number Diff line change @@ -110,7 +110,7 @@ For convenience ``DFTD3`` allows to combine itself with another calculator by us
110110
111111 >> > from ase.build import molecule
112112 >> > from ase.calculators.emt import EMT
113- >> > from dftd4 .ase import DFTD3
113+ >> > from dftd3 .ase import DFTD3
114114 >> > atoms = molecule(" C60" )
115115 >> > atoms.calc = DFTD3(method = " pbe" , damping = " d3bj" ).add_calculator(EMT())
116116 >> > atoms.get_potential_energy()
Original file line number Diff line number Diff line change @@ -192,7 +192,7 @@ def kernel(self) -> Tuple[float, np.ndarray]:
192192 Returns
193193 -------
194194 float, ndarray
195- The energy and gradient of the DFT-D4 dispersion correction.
195+ The energy and gradient of the DFT-D3 dispersion correction.
196196
197197 Examples
198198 --------
@@ -207,8 +207,8 @@ def kernel(self) -> Tuple[float, np.ndarray]:
207207 ... H 0.000000 0.000000 -5.444276
208208 ... '''
209209 ... )
210- >>> d4 = disp.DFTD3Dispersion(mol, xc="PBE0")
211- >>> energy, gradient = d4 .kernel()
210+ >>> d3 = disp.DFTD3Dispersion(mol, xc="PBE0")
211+ >>> energy, gradient = d3 .kernel()
212212 >>> energy
213213 array(-0.00303589)
214214 >>> gradient
Original file line number Diff line number Diff line change @@ -36,7 +36,7 @@ def get_calcs(calc) -> Iterator[ase.calculators.calculator.Calculator]:
3636
3737
3838@pytest .mark .skipif (ase is None , reason = "requires ase" )
39- def test_ase_scand4 ():
39+ def test_ase_scand3 ():
4040 thr = 1.0e-6
4141
4242 forces = np .array (
@@ -67,7 +67,7 @@ def test_ase_scand4():
6767
6868
6969@pytest .mark .skipif (ase is None , reason = "requires ase" )
70- def test_ase_tpssd4 ():
70+ def test_ase_tpssd3 ():
7171 thr = 1.0e-6
7272
7373 forces = np .array (
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