def test_class_unit():
assert np.allclose(units.convert('J', 'J', 'J'), 1)
assert approx(units.convert('kg', 'g')) == 1.e3
assert approx(units.convert('eV', 'J')) == 1.60217733e-19
assert approx(units.convert('J', 'eV')) == 1/1.60217733e-19
assert approx(units.convert('J^2', 'eV**2')) == (1/1.60217733e-19) ** 2
assert approx(units.convert('J/2', 'eV/2')) == (1/1.60217733e-19)
assert approx(units.convert('J', 'eV/2')) == (1/1.60217733e-19) * 2
assert approx(units.convert('J2', '2eV')) == (1/1.60217733e-19)
assert approx(units.convert('J2', 'eV')) == (1/1.60217733e-19) * 2
assert approx(units.convert('J/m', 'eV/Ang')) == unit_convert('J', 'eV') / unit_convert('m', 'Ang')
units('J**eV', 'eV**eV')
units('J/m', 'eV/m')
def _r_geometry_omx(self, *args, **kwargs):
""" Returns `Geometry` """
sc = self.read_supercell(order=['omx'])
na = self.get('Atoms.Number', default=0)
conv = self.get('Atoms.SpeciesAndCoordinates.Unit', default='Ang')
data = self.get('Atoms.SpeciesAndCoordinates')
if data is None:
raise SislError('Cannot find key: Atoms.SpeciesAndCoordinates')
if na == 0:
# Default to the size of the labels
na = len(data)
# Reduce to the number of atoms.
data = data[:na]
atoms = self.read_basis(order=['omx'])
def find_atom(tag):
if atoms is None:
return Atom(tag)
for atom in atoms:
if atom.tag == tag:
return atom
raise SislError(
'Error when reading the basis for atomic tag: {}.'.format(tag))
xyz = []
atom = []
for dat in data:
d = dat.split()
atom.append(find_atom(d[1]))
xyz.append(list(map(float, dat.split()[2:5])))
xyz = _a.arrayd(xyz)
if conv == 'AU':
xyz *= units('Bohr', 'Ang')
elif conv == 'FRAC':
xyz = np.dot(xyz, sc.cell)
return Geometry(xyz, atom=atom, sc=sc)
def _r_supercell_omx(self, *args, **kwargs):
""" Returns `SuperCell` object from the omx file """
conv = self.get('Atoms.UnitVectors.Unit', default='Ang')
if conv.upper() == 'AU':
conv = units('Bohr', 'Ang')
else:
conv = 1.
# Read in cell
cell = np.empty([3, 3], np.float64)
lc = self.get('Atoms.UnitVectors')
if not lc is None:
for i in range(3):
cell[i, :] = [float(k) for k in lc[i].split()[:3]]
else:
raise SileError('Could not find Atoms.UnitVectors in file')
cell *= conv
return SuperCell(cell)
def _call(self, *args, **kwargs):
data_axis = kwargs.pop('data_axis', None)
grid_unit = kwargs.pop('grid_unit', 'b')
func = getattr(self.parent, self._bz_attr)
wrap = allow_kwargs('parent', 'k', 'weight')(kwargs.pop('wrap', _do_nothing))
eta = tqdm_eta(len(self), self.__class__.__name__ + '.asgrid',
'k', kwargs.pop('eta', False))
parent = self.parent
k = self.k
w = self.weight
# Extract information from the MP grid, these values
# define the Grid size, etc.
diag = self._diag.copy()
if not np.all(self._displ == 0):
raise SislError(self.__class__.__name__ + '.{} requires the displacement to be 0 for all k-points.'.format(self._bz_attr))
displ = self._displ.copy()
size = self._size.copy()
steps = size / diag
if self._centered:
offset = np.where(diag % 2 == 0, steps, steps / 2)
else:
offset = np.where(diag % 2 == 0, steps / 2, steps)
# Instead of doing
# _in_primitive(k) + 0.5 - offset
# we can do it here
# _in_primitive(k) + offset'
offset -= 0.5
# Check the TRS direction
trs_axis = self._trs
_in_primitive = self.in_primitive
_rint = np.rint
_int32 = np.int32
def k2idx(k):
# In case TRS is applied two indices may be returned
return _rint((_in_primitive(k) - offset) / steps).astype(_int32)
# To find the opposite k-point, do this
# idx[i] = [diag[i] - idx[i] - 1, idx[i]
# with i in [0, 1, 2]
# Create cell from the reciprocal cell.
if grid_unit == 'b':
cell = np.diag(self._size)
else:
cell = parent.sc.rcell * self._size.reshape(1, -1) / units('Ang', grid_unit)
# Find the grid origo
origo = -(cell * 0.5).sum(0)
# Calculate first k-point (to get size and dtype)
v = wrap(func(*args, k=k[0], **kwargs), parent=parent, k=k[0], weight=w[0])
if data_axis is None:
if v.size != 1:
raise SislError(self.__class__.__name__ + '.{} requires one value per-kpoint because of the 3D grid values'.format(self._bz_attr))
else:
# Check the weights
weights = self.grid(diag[data_axis], displ[data_axis], size[data_axis],
centered=self._centered, trs=trs_axis == data_axis)[1]
# Correct the Grid size
diag[data_axis] = len(v)
# Create the orthogonal cell direction to ensure it is orthogonal
# Since array axis is cyclic for negative numbers, we simply do this
cell[data_axis, :] = cross(cell[data_axis-1, :], cell[data_axis-2, :])
# Check whether we should rotate it
if cart2spher(cell[data_axis, :])[2] > pi / 4:
cell[data_axis, :] *= -1
# Correct cell for the grid
if trs_axis >= 0:
origo[trs_axis] = 0.
# Correct offset since we only have the positive halve
if self._diag[trs_axis] % 2 == 0 and not self._centered:
offset[trs_axis] = steps[trs_axis] / 2
else:
offset[trs_axis] = 0.
# Find number of points
if trs_axis != data_axis:
diag[trs_axis] = len(self.grid(diag[trs_axis], displ[trs_axis], size[trs_axis],
centered=self._centered, trs=True)[1])
# Create the grid in the reciprocal cell
sc = SuperCell(cell, origo=origo)
grid = Grid(diag, sc=sc, dtype=v.dtype)
if data_axis is None:
grid[k2idx(k[0])] = v
else:
idx = k2idx(k[0]).tolist()
weight = weights[idx[data_axis]]
idx[data_axis] = slice(None)
grid[idx] = v * weight
del v
# Now perform calculation
if data_axis is None:
for i in range(1, len(k)):
grid[k2idx(k[i])] = wrap(func(*args, k=k[i], **kwargs),
parent=parent, k=k[i], weight=w[i])
eta.update()
else:
for i in range(1, len(k)):
idx = k2idx(k[i]).tolist()
weight = weights[idx[data_axis]]
idx[data_axis] = slice(None)
grid[idx] = wrap(func(*args, k=k[i], **kwargs),
parent=parent, k=k[i], weight=w[i]) * weight
eta.update()
eta.close()
return grid
