MonkhorstPackBZ¶

class sisl.physics.MonkhorstPackBZ(obj, nkpt, symmetry=True, displacement=None, size=None)[source]¶

Create a Monkhorst-Pack grid for the Brillouin zone

Attributes

`cell`
`k`	A list of all k-points (if available)
`rcell`
`weight`	Weight of the k-points in the `BrillouinZone` object

Methods

`__init__`(obj, nkpt[, symmetry, ...])	Instantiate the `MonkhorstPackBZ` by a number of points in each direction
`array`([dtype])	Return self with `numpy.ndarray` returned quantities
`average`([dtype])	Return self with yielded quantities
`mean`([dtype])	Return self with yielded quantities
`tocartesian`(k)	Transfer a k-point in reduced coordinates to the Cartesian coordinates
`toreduced`(k)	Transfer a k-point in Cartesian coordinates to the reduced coordinates
`yields`([dtype])	Return self with yielded quantities

array(dtype=<type 'numpy.float64'>)¶

Return self with numpy.ndarray returned quantities

This forces the __call__ routine to return a single array.

Parameters:

dtype : numpy.dtype, optional

the data-type to cast the values to

See also

yields: all output returned through an iterator
average: take the average (with k-weights) of the Brillouin zone

Examples

>>> obj = BrillouinZone(...) 
>>> obj.array().eigh() 

average(dtype=<type 'numpy.float64'>)¶

Return self with yielded quantities

This forces the __call__ routine to return a an iterator which may yield the quantities calculated.

Parameters:

dtype : numpy.dtype, optional

the data-type to cast the values to

See also

array: all output as a single array
yields: all output returned through an iterator

Examples

>>> obj = BrillouinZone(Hamiltonian) 
>>> obj.average().eigh() 

>>> obj = BrillouinZone(Hamiltonian) 
>>> obj.average() 
>>> obj.eigh() 
>>> obj.eighs() 

cell¶

k¶: A list of all k-points (if available)

mean(dtype=<type 'numpy.float64'>)¶

Return self with yielded quantities

This forces the __call__ routine to return a an iterator which may yield the quantities calculated.

Parameters:

dtype : numpy.dtype, optional

the data-type to cast the values to

See also

array: all output as a single array
yields: all output returned through an iterator

Examples

>>> obj = BrillouinZone(Hamiltonian) 
>>> obj.average().eigh() 

>>> obj = BrillouinZone(Hamiltonian) 
>>> obj.average() 
>>> obj.eigh() 
>>> obj.eighs() 

rcell¶

tocartesian(k)¶

Transfer a k-point in reduced coordinates to the Cartesian coordinates

Parameters:

k : list of float

k-point in reduced coordinates

toreduced(k)¶

Transfer a k-point in Cartesian coordinates to the reduced coordinates

Parameters:

k : list of float

k-point in Cartesian coordinates

weight¶: Weight of the k-points in the BrillouinZone object

yields(dtype=<type 'numpy.float64'>)¶

Return self with yielded quantities

This forces the __call__ routine to return a an iterator which may yield the quantities calculated.

Parameters:

dtype : numpy.dtype, optional

the data-type to cast the values to

See also

array: all output as a single array
average: take the average (with k-weights) of the Brillouin zone

Examples

>>> obj = BrillouinZone(Hamiltonian) 
>>> obj.yields().eigh() 