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+# Sphinx build info version 1
+# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: 6242ccb27ec5ba0f6dcb94145716bc8b
+tags: 645f666f9bcd5a90fca523b33c5a78b7

CNAME

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+wannier-berri.org

_sources/capabilities.rst.txt

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+
+.. _sec-capabilities:
+
+**************
+Capabilities 
+**************
+
+.. role:: red
+.. role:: green
+
+**Note** : This is an incomplete list. Please refer to `Documentation for calculators <https://docs.wannier-berri.org/en/master/docs/calculators.html>`__ for details.
+
+
+|NEW| Wannierisation
+---------------
+
+ WannierBerri can now construct Symmetry adapted Wannier functions (R. Sakuma `Phys. Rev. B 87, 235109 (2013) <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.235109>`__ )with 
+
+   - spin-orbit coupling
+   - time-reversal symmetry
+   - magnetic symmetries
+   - frozen window
+   - compatible with Quantum ESPRESSO, VASP, and Abinit 
+
+See `documentation <https://docs.wannier-berri.org/en/master/docs/wannierisation.html>`__ 
+and `tutorial <https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html>`__  for details
+
+|NEW| Automated search for projections
+--------------------------------
+
+ Search for suitable projections based on the symmetry indecators of the DFT bands within the frozen window. 
+See `documentation <https://docs.wannier-berri.org/en/master/docs/projections_searcher.html>`__ 
+and `tutorial <https://tutorial.wannier-berri.org/tutorials/7_find_projections/find_projections.html>`__  for details
+
+
+Integration
+-----------
+
+see `Calculators <https://docs.wannier-berri.org/en/master/docs/calculators.html>`__ for details
+
+The code may be used to evaluate the following quantities, represented
+as Brillouin zone integrals.
+
+Static (frequency-independent) quantities
+++++++++++++++++++++++++++++++++++++++++++
+
+see `StaticCalculator  <https://docs.wannier-berri.org/en/master/docs/calculators.html#static-dependent-only-on-fermi-level>`__ for details
+
+Dynamic (frequency-dependent) quantities
+++++++++++++++++++++++++++++++++++++++++++
+
+see `DynamicCalculator  <https://docs.wannier-berri.org/en/master/docs/calculators.html#dynamic-dependent-on-fermi-level-and-frequency>`__ for details
+
+
+Tabulating
+----------
+
+.. _figFefrmsf:
+.. figure:: imag/figures/Fe-berry.pdf.svg
+
+   Fermi surface of bcc iron, colored by the Berry curvature
+   :math:`\Omega_z`. Figure produced using `FermiSurfer <https://fermisurfer.osdn.jp/>`_.
+
+``WannerBerri`` can also tabulate certain band-resolved quantities over the
+Brillouin zone producing files ``Fe_berry-?.frmsf``, containing the Energies
+and Berry curvature of bands ``4-9`` (band counting starts from zero).
+The format of the files allows to be directly passed to the
+``FermiSurfer`` visualization tool (Kawamura 2019) which can produce a
+plot like :numref:`figFefrmsf`. Transformation of files to other
+visualization software is straightforward.
+
+Some of the quantites that are available to tabulate are:
+
+-  Berry curvature [Å\ :sup:`2`\]
+
+   .. math:: \Omega^\gamma_n({\bf k})=-\epsilon_{\alpha\beta\gamma}{\rm Im\,}\langle\partial_\alpha u_{n{\bf k}}\vert\partial_\beta u_{n{\bf k}}\rangle;
+
+-  orbital moment of Bloch states [eV·Å\ :sup:`2`\]
+
+   .. math:: m^\gamma_n({\bf k})=\frac{e}{2\hbar}\epsilon_{\alpha\beta\gamma}{\rm Im\,}\langle\partial_\alpha u_{n{\bf k}}\vert H_{\bf k}-E_{n{\bf k}}\vert\partial_\beta u_{n{\bf k}}\rangle;
+
+-  the expectation value of the Pauli operator [ħ]
+
+   .. math:: \mathbf{s}_n({\bf k})=\langle u_{n{\bf k}}\vert\hat{\bf \sigma}\vert u_{n{\bf k}}\rangle;
+
+-  the band gradients [eV·Å] :math:`\nabla_{\bf k}E_{n{\bf k}}`.
+
+- Spin Berry curvature [ħ·Å\ :sup:`2`\]. Requires an additional parameter ``spin_current_type`` which can be ``"ryoo"`` or ``"qiao"``.
+
+   .. math::
+
+      \Omega^{{\rm spin};\,\gamma}_{\alpha\beta, n}({\bf k}) = -2 {\rm Im} \sum_{\substack{l \\ \varepsilon_{l{\bf k}} \neq \varepsilon_{n{\bf k}}}}
+      \frac{\langle\psi_{n{\bf k}}\vert \frac{1}{2} \{ s^{\gamma}, v_\alpha \} \vert\psi_{l{\bf k}}\rangle
+      \langle\psi_{l{\bf k}}\vert v_\beta\vert\psi_{n{\bf k}}\rangle}
+      {(\varepsilon_{n{\bf k}}-\varepsilon_{l{\bf k}})^2}.
+
+- k-space derivatives of the above quantities (following the `paper <https://arxiv.org/abs/2303.10129>`__)
+
+see `full list here <https://docs.wannier-berri.org/en/master/docs/calculators.html#tabulating>`__
+
+Evaluation of additional matrix elements 
+-----------------------------------------
+
+In order to produce the matrix elements that are not evaluated by a particular *ab initio* code, the following interfaces
+have been developed:
+
+mmn2uHu 
+++++++++++++++++++
+
+see `documentation <https://docs.wannier-berri.org/en/master/docs/mmn2uHu.html>`__ for more details
+
+
+The |mmn2uHu| module evaluates the (``.uHu`` file) containing the matrix elements needed for orbital moment calculations
+
+.. math::
+
+    C_{mn}^{\mathbf{b}_1,\mathbf{b}_2}({\bf q})=\langle u_{m{\bf q}+\mathbf{b}_1}\vert\hat{H}_{\bf q}\vert u_{n{\bf q}+\mathbf{b}_2}\rangle.
+
+on the basis of the ``.mmn`` and ``.eig`` files by means of the sum-over-states formula
+
+.. math::
+
+    C_{mn}^{\mathbf{b}_1,\mathbf{b}_2}({\bf q})\approx\sum_l^{l_{\rm max}}  \left(M_{lm}^{\mathbf{b}_1}({\bf q})\right)^* E_{l{\bf q}}   M_{ln}^{\mathbf{b}_2}({\bf q}).
+
+and the (``.sHu`` and ``.sIu`` file) containing the matrix elements needed for Ryoo's spin current calculations(`Ryoo, Park, and Souza 2019 <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.235113>`_)
+on the basis of the ``.mmn``, ``.spn`` and ``.eig`` files by means of the sum-over-states formula
+
+.. math::
+
+    \langle u_{m{\bf q}}\vert\hat{s}\hat{H}_{\bf q}\vert u_{n{\bf q}+\mathbf{b}}\rangle \approx \sum_l^{l_{\rm max}}  \left(s_{lm}({\bf q})\right)^* E_{l{\bf q}}   M_{ln}^{\mathbf{b}}({\bf q}).
+.. math::
+
+    \langle u_{m{\bf q}}\vert\hat{s}\vert u_{n{\bf q}+\mathbf{b}}\rangle \approx \sum_l^{l_{\rm max}}  \left(s_{lm}({\bf q})\right)^*   M_{ln}^{\mathbf{b}}({\bf q}).  
+
+
+vaspspn 
++++++++
+
+see `documentation <file://///wsl.localhost/Ubuntu-24.04/home/stepan/github/wannier-berri-org/docs/html/capabilities.html#vaspspn>`__ for more details
+
+The |vaspspn| computes the spin matrix
+
+.. math:: s_{mn}({\bf q})=\langle u_{m{\bf q}}\vert\hat{\sigma}\vert u_{n{\bf q}}\rangle
+
+based on the normalized pseudo-wavefunction read from the ``WAVECAR`` file written by 
+`VASP <https://www.vasp.at/>`_
+
+
+
+
+The |mmn2uHu| and |vaspspn| modules were initially developed and
+used in (`Tsirkin, Puente, and Souza 2018 <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.035158>`_) as separate scripts. 
+
+.. include:: shortcuts.rst
+
+

_sources/index.rst.txt

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+.. Wannier Berri documentation master file, created by
+   sphinx-quickstart on Tue Jul  7 23:40:59 2020.
+   You can adapt this file completely to your liking, but it should at least
+   contain the root `toctree` directive.
+
+.. title:: Wannier Berri
+
+.. image:: imag/logo-WB/WANNIERBERRI-line-redblack.png
+    :width: 700px
+    :alt: Wannier Berri
+    :align: center
+
+|
+
+a code to calculate different properties by means of Wannier interpolation: Berry curvature, orbital moment and derived properties.
+
+|NEW| :ref:`WannierBerri World Tour <sec-worldtour>`  is open for applications
+
+#############
+Advantages
+#############
+
+    * |NEW| Symmetry adapted Wannier functions (R. Sakuma `Phys. Rev. B 87, 235109 (2013) <https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.235109>`__ )with 
+
+      - spin-orbit coupling
+      - time-reversal symmetry
+      - magnetic symmetries
+      - frozen window
+      - compatible with Quantum ESPRESSO, VASP, and Abinit 
+
+      See `documentation <https://docs.wannier-berri.org/en/master/docs/wannierisation.html>`__ 
+      and `tutorial <https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html>`__  for details
+
+   * |NEW| Search for suitable projections based on the symmetry indecators of the DFT bands within the frozen window. 
+     See `documentation <https://docs.wannier-berri.org/en/master/docs/projections_searcher.html>`__ 
+     and `tutorial <https://tutorial.wannier-berri.org/tutorials/7_find_projections/find_projections.html>`__  for details
+
+    *  **speed**  - it may be upto **1000 or more times faster** then ``postw90.x`` : :ref:`comparison  <sec-timing>`
+
+    *  **extensive functionality** -- see :ref:`sec-capabilities`
+
+    *  **felxibility** -- may be used with 
+         - Wannier functions calculated by 
+               +  WannierBerri itself ( `docs <https://docs.wannier-berri.org/en/master/docs/wannierisation.html>`__ )
+               +  Wannier90 ( `docs <https://docs.wannier-berri.org/en/master/docs/system.html#id1>`__ )
+               +  FPLO ( `docs <https://docs.wannier-berri.org/en/master/docs/system.html#fplo>`__ )
+               +  ASE ( `docs <https://docs.wannier-berri.org/en/master/docs/system.html#ase>`__ )
+         -  tight-binding models
+               + PythTB ( `docs <https://docs.wannier-berri.org/en/master/docs/system.html#pythtb>`__ )
+               + TBmodels ( `docs <https://docs.wannier-berri.org/en/master/docs/system.html#tbmodels>`__ )
+         - :math:`k\cdot p` `models <https://docs.wannier-berri.org/en/master/docs/system.html#mathbf-k-cdot-mathbf-p-models>`__
+
+    *  use of `symmetries <https://docs.wannier-berri.org/en/master/symmetries.html>`__  to reduce evaluation to symmetry-irreducible **k** points and increase precision.
+
+    *  `fast Fourier transform  <https://www.nature.com/articles/s41524-021-00498-5/figures/1>`__  
+
+    *  Recursive adaptive  `refinement   <https://www.nature.com/articles/s41524-021-00498-5/figures/1>`__ for enhanced accuracy.
+
+    *  `Fermi scan <https://www.nature.com/articles/s41524-021-00498-5/figures/4>`__  and
+       `minimal distance replica selection  <https://www.nature.com/articles/s41524-021-00498-5/figures/3>`__ have no cost
+
+#############
+Please cite
+#############
+
+    *   Stepan S. Tsirkin. High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code. `npj Comput Mater 7, 33 (2021).  <https://www.nature.com/articles/s41524-021-00498-5>`_ (Open Access).
+
+################
+Documentation
+################
+
+Link to detailed `Documentation <https://docs.wannier-berri.org>`__
+
+
+################
+Tutorials
+################
+
+Tutorials in Jupyter notebooks are available on `GitHub  <https://github.com/wannier-berri/WannierBerri-tutorial>`__
+
+
+##############
+Contact:
+##############
+
+    *    The **preferred** way of commonication is  the `GitHub repository: <https://github.com/wannier-berri/wannier-berri>`_   via |github-issue| or  |github-discussion|
+    *    |github|
+    *    Consider subscribing to the `mailing list <https://physik.lists.uzh.ch/sympa/info/wannier-berri>`_ .
+         If you do not wish to register on GitHub, questions also may be asked there
+         Also updates to the code are announced there.
+         Also please search through the mailing list `archive <https://physik.lists.uzh.ch/sympa/arc/wannier-berri>`_
+
+.. |twitter-button| raw:: html
+
+   <a href="https://twitter.com/WannierBerri?ref_src=twsrc%5Etfw" class="twitter-follow-button" data-show-count="false">Follow @WannierBerri</a><script async src="https://platform.twitter.com/widgets.js" charset="utf-8"></script>
+
+
+.. |github|    raw:: html
+
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri/subscription" data-icon="octicon-eye" aria-label="Watch wannier-berri/wannier-berri on GitHub">Watch</a>
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri/archive/master.zip" data-icon="octicon-download" aria-label="Download wannier-berri/wannier-berri on GitHub">Download</a>
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri/fork" data-icon="octicon-repo-forked" aria-label="Fork wannier-berri/wannier-berri on GitHub">Fork</a>
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri" data-icon="octicon-star" aria-label="Star wannier-berri/wannier-berri on GitHub">Star</a>
+   <a class="github-button" href="https://github.com/wannier-berri" aria-label="Follow @wannier-berri on GitHub">Follow @wannier-berri</a>
+
+
+
+.. |github-issue|  raw:: html
+
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri/issues" data-icon="octicon-issue-opened" aria-label="Issue wannier-berri/wannier-berri on GitHub">Issue</a>
+
+
+.. |github-discussion|  raw:: html
+
+   <a class="github-button" href="https://github.com/wannier-berri/wannier-berri/discussions" data-icon="octicon-discussion-opened" aria-label="Issue wannier-berri/wannier-berri on GitHub">Discussion</a>
+
+
+################################################################################################################
+Install  via ``pip``  (`PyPI <https://pypi.org/project/wannierberri>`_):
+################################################################################################################
+::
+
+   pip3 install wannierberri
+
+
+#########################
+Author
+#########################
+`Stepan Tsirkin  <https://www.ikerbasque.net/es/stepan-tsirkin>`_,   
+Ikerbasque Research Fellow at `Materials Physics Center <https://cfm.ehu.es/team/stepan-tsirkin/>`__, San Sebastian, Spain.
+
+
+************************
+Contributing to the code
+************************
+
+``WannierBerri``\ is a free open-source projec, under the GNU public
+Licence v2, and everyone is welcome to modify the code to better match
+one’s own needs. Contributions that might be useful for general public
+are encouraged to be submitted via pull request to the  
+`gitHub repository <https://github.com/wannier-berri/wannier-berri>`_.
+
+
+.. toctree:: 
+   :maxdepth: 3
+   :hidden:
+
+   worldtour
+   capabilities
+   Documentation <https://docs.wannier-berri.org>
+   Tutorials  <https://tutorial.wannier-berri.org>
+   timing
+   people
+   publications
+
+
+.. include:: shortcuts.rst
+