jarvis.core.kpoints
===================

.. py:module:: jarvis.core.kpoints

.. autoapi-nested-parse::

   Module for k-points used n various calculations.



Classes
-------

.. autoapisummary::

   jarvis.core.kpoints.Kpoints3D
   jarvis.core.kpoints.HighSymmetryKpoint3DFactory


Functions
---------

.. autoapisummary::

   jarvis.core.kpoints.generate_kgrid
   jarvis.core.kpoints.generate_kpath


Module Contents
---------------

.. py:function:: generate_kgrid(grid=[5, 5, 5])

   Generate k-mesh of size grid.


.. py:function:: generate_kpath(kpath=[[0, 0, 0], [0, 0.5, 0.5]], num_k=5)

   Generate k-path with distance num_k k-points between them.


.. py:class:: Kpoints3D(kpoints=[[1, 1, 1]], labels=[], kpoints_weights=[], kpoint_mode='automatic', header='Gamma')

   Bases: :py:obj:`object`


   Handle k-points python object.


   .. py:attribute:: _kpoints
      :value: [[1, 1, 1]]



   .. py:attribute:: _labels
      :value: []



   .. py:attribute:: _kpoint_mode
      :value: 'automatic'



   .. py:attribute:: _header
      :value: 'Gamma'



   .. py:attribute:: _kp_weights
      :value: []



   .. py:method:: automatic_length_mesh(lattice_mat=[], length=20, header='Gamma')

      Length based automatic k-points.



   .. py:property:: kpts

      Return k-points arrays.



   .. py:method:: kpoints_per_atom(atoms=None, kppa=1000)

      Return Kpoints object for kpoints per atom for a cell.



   .. py:property:: labels

      Return k-points labels, used for high BZ points.



   .. py:method:: write_file(filename='')

      Write k-point object to a files.



   .. py:method:: to_dict()

      Provide dictionary representation.



   .. py:method:: from_dict(d={})
      :classmethod:


      Build class from a dictionary representation.



   .. py:method:: high_symm_path(atoms)

      Get high symmetry k-points for given Atoms.



   .. py:method:: high_kpath(atoms)

      Get high symmetry path as a dictionary.



   .. py:method:: interpolated_points(atoms, line_density=20, coords_are_cartesian=False)

      Provide bandstructure k-points, controlled by the line_density.



   .. py:method:: kpath(atoms, line_density=20, weights=[], unique_kp_only=False, coords_are_cartesian=False)

      Get k-path for bandstructure calculations.



   .. py:method:: __repr__(indent=4)

      Representation for print statements.



.. py:class:: HighSymmetryKpoint3DFactory(kpoints=[], path=[], name=None)

   Bases: :py:obj:`object`


   High-symmetry k-points for different crystal-systems.


   .. py:attribute:: _kpoints
      :value: []



   .. py:attribute:: _path
      :value: []



   .. py:attribute:: name
      :value: None



   .. py:method:: cubic()

      Cubic HighSymmKPath, return: Dict.



   .. py:method:: fcc()

      Fcc HighSymmKPath, return: Dict.



   .. py:method:: bcc()

      Bcc HighSymmKPath, return: Dict.



   .. py:method:: to_dict()

      Get dictionary representation.



   .. py:method:: tet()

      Tetragonal HighSymmKPath, return: Dict.



   .. py:method:: bctet1(c, a)

      BCT1 HighSymmKPath, return: Dict.



   .. py:method:: bctet2(c, a)

      BCT2 HighSymmKPath, return: Dict.



   .. py:method:: orc()

      Orthorhombic HighSymmKPath, return: Dict.



   .. py:method:: orcf1(a, b, c)

      Orthorhombic f1 HighSymmKPath, return: Dict.



   .. py:method:: orcf2(a, b, c)

      Orthorhombic f2 HighSymmKPath, return: Dict.



   .. py:method:: orcf3(a, b, c)

      Orthorhombic f3 HighSymmKPath, return: Dict.



   .. py:method:: orci(a, b, c)

      Orthorhombic I HighSymmKPath, return: Dict.



   .. py:method:: orcc(a, b, c)

      Orthorhombic C HighSymmKPath, return: Dict.



   .. py:method:: hex()

      Hexagonal HighSymmKPath, return: Dict.



   .. py:method:: rhl1(alpha)

      Rhombohedral 1 HighSymmKPath, return: Dict.



   .. py:method:: rhl2(alpha)

      Rhombohedral 2 HighSymmKPath, return: Dict.



   .. py:method:: mcl(b, c, beta)

      Monoclinic 1 HighSymmKPath, return: Dict.



   .. py:method:: mclc1(a, b, c, alpha)

      Monoclinic C1 HighSymmKPath, return: Dict.



   .. py:method:: mclc2(a, b, c, alpha)

      Monoclinic C2 HighSymmKPath, return: Dict.



   .. py:method:: mclc3(a, b, c, alpha)

      Monoclinic C3 HighSymmKPath, return: Dict.



   .. py:method:: mclc4(a, b, c, alpha)

      Monoclinic C4 HighSymmKPath, return: Dict.



   .. py:method:: mclc5(a, b, c, alpha)

      Monoclinic C5 HighSymmKPath, return: Dict.



   .. py:method:: tria()

      Trigonal a HighSymmKPath, return: Dict.



   .. py:method:: trib()

      Trigonal b HighSymmKPath, return: Dict.