Kmesh input documentation
=========================

Construct k-mesh of specified `size` and `offset`.


Used to initialize class :class:`qimpy.lattice.Kmesh`.

YAML template:
--------------

.. parsed-literal::

   :yamlparam:`qimpy.lattice.Kmesh:offset`: (0.0, 0.0, 0.0)  :yamlcomment:`# Offset of k-point mesh in k-mesh coordinates.`
   :yamlparam:`qimpy.lattice.Kmesh:size`: (1, 1, 1)          :yamlcomment:`# Number of k per dimension, or minimum supercell size.`
   :yamlparam:`qimpy.lattice.Kmesh:use-inversion`: :yamlkey:`yes`       :yamlcomment:`# Whether to use inversion in k-space to reduce k-points.`

Parameters:
-----------

offset
++++++

*Type:* :yamltype:`list` of :yamltype:`float`, or <class 'numpy.ndarray'>, *Default:*  (0.0, 0.0, 0.0)

Offset of k-point mesh in k-mesh coordinates.
(That is, by offset / size in fractional reciprocal coordinates.)
For example, use [0.5, 0.5, 0.5] for the Monkhorst-Pack scheme.
Default: [0., 0., 0.] selects Gamma-centered mesh.

size
++++

*Type:* :yamltype:`float` or :yamltype:`list` of :yamltype:`int`, or <class 'numpy.ndarray'>, *Default:*  (1, 1, 1)

Number of k per dimension, or minimum supercell size.
If given as a list of 3 integers, number of k-points along each
reciprocal lattice direction. Instead, a single float specifies
the minimum real-space size of the k-point sampled supercell
i.e. pick number of k-points along dimension i = ceil(size / L_i),
where L_i is the length of lattice vector i (in bohrs).
Default: [1, 1, 1] selects a single k-point = offset.

use-inversion
+++++++++++++

*Type:* :yamltype:`bool`, *Default:*  :yamlkey:`yes`

Whether to use inversion in k-space to reduce k-points.
This corresponds to complex conjugation in real space, and only
matters for systems without inversion symmetry in real space.
Default: :yamlkey:`yes`; should only need to disable this when interfacing
with codes that do not support this symmetry eg. BerkeleyGW.