| /dports/science/py-ase/ase-3.22.0/ase/test/ |
| H A D | test_mixingcalc.py | 19 forces = atoms.get_forces()
30 assert np.isclose(2 * forces, atoms1.get_forces()).all()
31 assert np.isclose(2 * forces, atoms2.get_forces()).all()
35 assert not np.isclose(2 * forces, atoms1.get_forces()).all()
39 assert np.isclose(0, atoms1.get_forces()).all()
53 assert np.isclose(forces, atoms1.get_forces()).all()
54 assert np.isclose(forces, atoms2.get_forces()).all()
58 assert not np.isclose(2 * forces, atoms1.get_forces()).all()
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| H A D | test_singlepointcalc.py | 15 forces = atoms.get_forces(apply_constraint=False)
18 forces = atoms.get_forces(apply_constraint=True)
20 forces = atoms.get_forces(apply_constraint=False)
32 f = float(atoms.get_forces(apply_constraint=False)[0, 0])
40 forces = atoms.get_forces(apply_constraint=False)
42 forces = atoms.get_forces(apply_constraint=False)
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| H A D | test_issue276.py | 14 f = at.get_forces()
18 f2 = at.get_forces()
31 f3 = at3.get_forces()
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| H A D | test_checkpoint.py | 47 f11 = atoms.get_forces()
50 f12 = atoms.get_forces()
59 f21 = atoms.get_forces()
62 f22 = atoms.get_forces()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lrtddft/ |
| H A D | test_excited_state.py | 81 forces = exst.get_forces(H2)
100 exst.get_forces()
103 exst.get_forces(H2)
112 exst.get_forces(H2)
131 F = H2.get_forces()
176 exst.get_forces()
206 forces = H2.get_forces()
216 forces1 = exst.get_forces(H2)
223 forcesp = exstp.get_forces(H2)
238 forces = exst.get_forces(H3)
[all …]
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/generic/ |
| H A D | test_relax.py | 25 molecule.get_forces()
35 f1, t1 = timer(molecule.get_forces)
37 f2, t2 = timer(molecule.get_forces)
39 f3, t3 = timer(molecule.get_forces)
41 f4, t4 = timer(molecule.get_forces)
91 f0 = molecule.get_forces()
95 f = read('H2.txt').get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/constraints/ |
| H A D | test_parameteric_constr.py | 78 assert np.max(np.abs(a.get_forces())) < 1e-12
109 forces = a.get_forces()
111 forces_rat = forces / a.get_forces()
147 forces = a.get_forces()
149 forces_rat = forces / a.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/lammpslib/ |
| H A D | test_lammpslib_simple.py | 84 F = NiH.get_forces()
93 F = NiH.get_forces()
100 F2 = NiH.get_forces()
109 F3 = NiH.get_forces()
125 F4 = NiH.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/lammpsrun/ |
| H A D | test_Ar_minimize.py | 33 assert_allclose(ar_nc.get_forces(),
42 assert_allclose(ar_nc.get_forces(),
60 assert_allclose(ar_nc.get_forces(), F1_numer,
74 assert_allclose(ar_nc.get_forces(),
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/solvation/ |
| H A D | test_swap_atoms.py | 50 atoms.get_forces()
59 atoms.get_forces()
66 atoms.get_forces()
76 atoms.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/ |
| H A D | test_lj.py | 39 np.testing.assert_allclose(atoms.get_forces(), 0, atol=1e-14)
61 force = atoms.get_forces()[0, 0]
108 assert np.allclose(atoms.get_forces().sum(axis=0), 0)
111 assert atoms.get_forces()[0, 0] == reference_force
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| H A D | test_traj.py | 46 f = h2.get_forces()
51 assert abs(f - h2.get_forces()).max() < 1e-12
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/tddft/ |
| H A D | ehrenfest.py | 78 self.F = self.get_forces()
83 def get_forces(self): member in EhrenfestVelocityVerlet
108 self.F = self.get_forces()
122 self.F = self.get_forces()
138 self.F = self.get_forces()
153 self.F = self.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/cli/ |
| H A D | template.py | 133 y = atoms2.get_forces() - atoms1.get_forces()
135 y = (atoms2.get_forces() + atoms1.get_forces()) / 2
138 y = atoms1.get_forces()
140 y = atoms2.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/aims/ |
| H A D | test_aims_parser.py | 12 f1, f2 = a1.get_forces(), a2.get_forces()
44 assert norm(atoms.get_forces()[0] - ref_force) < 1e-12
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/vdw/ |
| H A D | test_ts09.py | 42 F_ac = s.get_forces()
53 for fi, fo in zip(F_ac, s_out.get_forces()):
65 Fs_ac = s.get_forces()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/noncollinear/ |
| H A D | test_o2.py | 15 f0 = a.get_forces()
21 f = a.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/gaussian/ |
| H A D | test_water.py | 18 forces = water.get_forces()
24 forces2 = water2.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/md/ |
| H A D | verlet.py | 56 forces = atoms.get_forces(md=True)
75 forces = atoms.get_forces(md=True)
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| /dports/science/py-ase/ase-3.22.0/ase/optimize/ |
| H A D | berny.py | 71 f = self.atoms.get_forces()
73 gradients = -self.atoms.get_forces()
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| H A D | bfgs.py | 85 f = atoms.get_forces()
155 f0 = atoms.get_forces().ravel()
158 f = atoms.get_forces().ravel()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/ |
| H A D | test_double_cell.py | 25 f1 = a.get_forces()
38 f2 = a.get_forces()
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/vasp/ |
| H A D | test_vasp_co.py | 55 assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2))
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| H A D | test_vasp_xml.py | 37 forces = co.get_forces()
48 assert np.allclose(conf.get_forces(), forces)
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| /dports/science/py-ase/ase-3.22.0/ase/test/fio/ |
| H A D | test_qbox.py | 37 assert np.allclose(atoms.get_forces()[3],
55 assert np.allclose(atoms[1].get_forces()[3],
|