jarvis.io.wannier.outputs
=========================

.. py:module:: jarvis.io.wannier.outputs

.. autoapi-nested-parse::

   Class for reading wannier outouts.

   Such as wannier90.wout and wannier90_hr.dat



Classes
-------

.. autoapisummary::

   jarvis.io.wannier.outputs.WannierHam
   jarvis.io.wannier.outputs.Wannier90wout
   jarvis.io.wannier.outputs.Wannier90eig


Functions
---------

.. autoapisummary::

   jarvis.io.wannier.outputs.get_projectors_for_formula
   jarvis.io.wannier.outputs.get_orbitals


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

.. py:function:: get_projectors_for_formula(semi_core_states=None, formula_dict={'Bi': 2, 'Se': 3})

   Get semi core states from formula dict.


.. py:function:: get_orbitals(projection_info=[['Bi', 2, ['s', 'p']], ['Se', 3, ['s', 'p']]], desired_orbitals=[['Bi', 'p']], soc=True, ncells=1, supercell=[1, 1, 6], surfaceonly=False)

   Get spdf orbitals.


.. py:class:: WannierHam(filename='wannier90_hr.dat', nwan=None, nr=None, sym_r=None, H_int=None, H_val=None, H=None, HR=None)

   Bases: :py:obj:`object`


   Construct WannierHamltonian object.


   .. py:attribute:: filename
      :value: 'wannier90_hr.dat'



   .. py:attribute:: nr
      :value: None



   .. py:attribute:: nwan
      :value: None



   .. py:attribute:: sym_r
      :value: None



   .. py:attribute:: H_int
      :value: None



   .. py:attribute:: H_val
      :value: None



   .. py:attribute:: H
      :value: None



   .. py:attribute:: HR
      :value: None



   .. py:method:: to_dict()

      Convert to dictionary.



   .. py:method:: find_nodes(num_occ=8, origin=[-0.5, -0.5, -0.5], k1=[1, 0, 0], k2=[0, 1, 0], k3=[0, 0, 1], nk1=10, nk2=10, nk3=10, sig=[0.01, 0.02, 0.05, 0.1, 0.2, 0.3], thresh=-10, node_tol=0.001, use_min=True)

      Find nodes, Dirac, Wyel points.



   .. py:method:: chern_number_simple(nocc=8, k1=[0, 0, 0], k2=[0, 0, 0], nk1=20, nk2=20, Kmat=None, usemod=True)

      Calculate Chern number.



   .. py:method:: from_dict(info)
      :classmethod:


      Load from dictionary.



   .. py:method:: read_ham()

      Read _hr.dat file..



   .. py:method:: get_ind(nxyz)

      Get index.



   .. py:method:: solve_ham(k=[0, 0, 0], proj=None)

      Solve Wannier Hamiltonian at a k-point.



   .. py:method:: band_structure_eigs(kpath=None, proj=None, efermi=0.0)

      Get eigenvalues for band eigenvalues.



   .. py:method:: get_bandstructure_plot(atoms=None, efermi=0.0, filename='bs.png', yrange=[-4, 4])

      Get bandstructure plot..



   .. py:method:: compare_dft_wann(vasprun_path='', energy_tol=0.75, plot=True, kp_labels_points=[], kp_labels=[], filename='compare.png')

      Compare DFT and Wannier bands to check accuracy.



   .. py:method:: dos(kpoints=[], proj=None, efermi=0.0, xrange=None, nenergy=100, sig=0.02, pdf='dos.pdf', show=True)

      Get density of states.



   .. py:method:: generate_supercell(supercell=[2, 2, 2], index=[0, 0, 0], sparse=False)

      Generate supercell.



   .. py:method:: fermi_surf_2d(fermi=7.8163, origin=np.array([-1.0, -1.0, 0]), k1=np.array([4.0, 0.0, 0.0]), k2=np.array([0.0, 4.0, 0.0]), nk1=50, nk2=50, sig=0.3)

      Generate 2D projected Fermi-surface.



.. py:class:: Wannier90wout(wout_path='wannier90.wout')

   Bases: :py:obj:`object`


   Construct wannier90.out related object.


   .. py:attribute:: wout
      :value: 'wannier90.wout'



   .. py:method:: give_wannier_centers()

      Get wannier charge centers.



.. py:class:: Wannier90eig(weig_path='wannier90.eig')

   Bases: :py:obj:`object`


   Construct wannier90.eig related object.


   .. py:attribute:: weig
      :value: 'wannier90.eig'



   .. py:method:: give_wannier_eigs()

      Get wannier eigs.



   .. py:method:: neigs()

      Get wannier eigs.



   .. py:method:: nk()

      Get wannier eigs.