def test_base(self):
"""Basic tests for PWWave"""
vectors = np.array([1.,0,0, 0,1,0, 0,0,1])
vectors.shape = (3, 3)
mesh_443 = Mesh3D((4, 4, 3), vectors)
mesh_444 = Mesh3D((4, 4, 4), vectors)
repr(mesh_444); str(mesh_444)
assert not mesh_443 == mesh_444
def test_base(self):
"""Basic tests for PWWave"""
vectors = np.array([1.,0,0, 0,1,0, 0,0,1])
vectors.shape = (3,3)
mesh_443 = Mesh3D( (4,4,3), vectors)
mesh_444 = Mesh3D( (4,4,4), vectors)
print(mesh_444)
self.assertNotEqual(mesh_443, mesh_444)
def __init__(self, filepath):
"""
Initialize the object from a Netcdf file.
"""
super().__init__(filepath)
self.reader = reader = WFK_Reader(filepath)
assert reader.has_pwbasis_set
# Read the electron bands
self._ebands = reader.read_ebands()
self.npwarr = reader.npwarr
self.nband_sk = reader.nband_sk
# FFT mesh (augmented divisions reported in the WFK file)
self.fft_mesh = Mesh3D(reader.fft_divs,
self.structure.lattice_vectors())
# Build G-spheres for each k-point
gspheres = len(self.kpoints) * [None]
ecut = reader.ecut
for k, kpoint in enumerate(self.kpoints):
gvec_k, istwfk = reader.read_gvecs_istwfk(k)
gspheres[k] = GSphere(ecut,
self.structure.reciprocal_lattice,
kpoint,
gvec_k,
istwfk=istwfk)
self._gspheres = tuple(gspheres)
# Save reference to the reader.
self.reader = reader
def test_fft(self):
"""FFT transforms"""
vectors = np.array([1., 0, 0, 0, 1, 0, 0, 0, 1])
vectors.shape = (3, 3)
mesh = Mesh3D((12, 3, 5), vectors)
extra_dims = [(), 1, (2, ), (3, 4)]
types = [np.float, np.complex]
for exdim in extra_dims:
for typ in types:
fg = mesh.random(dtype=typ, extra_dims=exdim)
fr = mesh.fft_g2r(fg)
same_fg = mesh.fft_r2g(fr)
self.assert_almost_equal(fg, same_fg)
int_r = mesh.integrate(fr)
int_g = fg[..., 0, 0, 0]
self.assert_almost_equal(int_r, int_g)