CartesianNDDVR
Provides an ND-DVR over different domains
Examples
Before we can run our examples we should get a bit of setup out of the way. Since these examples were harvested from the unit tests not all pieces will be necessary for all situations.
All tests are wrapped in a test class
class DVRTests(TestCase):
def ho(self, grid, k=1):
return k/2*np.power(grid, 2)
def ho_2D(self, grid, k1=1, k2=1):
return k1/2*np.power(grid[:, 0], 2) + k2/2*np.power(grid[:, 1], 2)
def ho_3D(self, grid, k1=1, k2=1, k3=1):
return k1/2*np.power(grid[:, 0], 2) + k2/2*np.power(grid[:, 1], 2) + k3/2*np.power(grid[:, 2], 2)
def cos2D(self, grid):
return np.cos(grid[..., 0]) * np.cos(grid[..., 1])
def cos3D(self, grid):
return np.cos(grid[..., 0]) * np.cos(grid[..., 1]) * np.cos(grid[..., 2])
def cos_sin_pot(self, grid):
return UnitsData.convert("Wavenumbers", "Hartrees")* 2500 / 8 * ((2 + np.cos(grid[..., :, 0])) * (2 + np.sin(grid[..., :, 1])) - 1)
energies_2D
def test_energies_2D(self):
dvr_2D = CartesianNDDVR(((-5, 5, 25), (-5, 5, 25)))
res = dvr_2D.run(potential_function=self.ho_2D, mass=1)
self.assertIsInstance(res.wavefunctions[0].data, np.ndarray)
energies_3D
def test_energies_3D(self):
dvr_3D = CartesianNDDVR(((-5, 5, 25), (-5, 5, 25), (-5, 5, 25)))
res = dvr_3D.run(potential_function=self.ho_3D, mass=1)
# print(res[0][:5], file=sys.stderr)
self.assertIsInstance(res.wavefunctions[0].data, np.ndarray)