Commit cf4a52a1 authored by David Lopez's avatar David Lopez

Merge branch 'master' of https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library into...

Merge branch 'master' of https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library into update_matrixswitch_with_dbcsr_david

Changes: 1) add authors of DBCSR@MatrixSwitch and 2) change line 68
parents 9bccc5bf 959b9ba8
Add a brief description briefly here (which replaces this sentence), a line or two is usually enough.
## Module verification checklist (for reviewers)
*Checklist when the module is first submitted*
- [ ] Have the relevant labels been added to the MR
- [ ] If submitted on someone elses behalf, has the software author been referenced (if they have a GitLab account)
*Checklist when module is no longer "WIP"*
- [ ] Is the module documentation sufficiently detailed?
- [ ] Is it mergeable? (i.e., there should be no merge conflicts)
- [ ] Are the build instructions sufficient - source code locations, build instructions, etc.? (If not the MR should be updated)
- [ ] Did it pass the tests that were described? (Are there unit/regression tests? Do they pass?)
- [ ] Are the tests sufficient?
- [ ] If the module introduces new functionality, is it tested? (Unit/regression tests?)
- [ ] Is the associated source code well formatted? (typos, line length, brackets,...it should be consistent with existing source)
- [ ] Is all new source code sufficiently documented? (functions, their arguments,...)
- [ ] Is there a description of any applications the module has? (This is a hard requirement for E-CAM PDRAs)
*After Merging*
- [ ] Add a link to the final result on https://e-cam.readthedocs.io
......@@ -107,6 +107,7 @@ Below is a list of the modules developed directly within the context of the pilo
./modules/Geomoltools/readme
./modules/GRASP_Sampling/readme
./modules/GROMACS_interface/README
./modules/Selectively-Localized-Wannier-Functions/readme
./modules/Gaussian_interface/README
./modules/Differential_Evolution/README
./modules/Gaussian_interface/README
......
#######################################
Selectively-Localized-Wannier-Functions
#######################################
.. sidebar:: Software Technical Information
Name
Selectively Localized Wannier Functions
Language
Fortran90
Licence
`GPL <https://opensource.org/licenses/gpl-license>`_
Documentation Tool
`Ford <http://fortranwiki.org/fortran/show/FORD>`_ online link to different Wannier90 source files `<http://www.wannier.org/ford/>`_
Application Documentation
Wannier90 `User guide pdf <https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/user_guide.pdf>`_ and `Tutorial pdf <https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/tutorial.pdf>`_ and `Solution booklet pdf <https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/solution_booklet.pdf>`_
Relevant Training Material
'Not currently available.'
Software Module Developed by
Valerio Vitale
.. In the next line you have the name of how this module will be referenced in the main documentation (which you can
reference, in this case, as ":ref:`example`"). You *MUST* change the reference below from "example" to something
unique otherwise you will cause cross-referencing errors. The reference must come right before the heading for the
reference to work (so don't insert a comment between).
.. _SLWFs_in_Wannier90:
.. Let's add a local table of contents to help people navigate the page
.. contents:: :local:
.. Add an abstract for a *general* audience here. Write a few lines that explains the "helicopter view" of why you are
creating this module. For example, you might say that "This module is a stepping stone to incorporating XXXX effects
into YYYY process, which in turn should allow ZZZZ to be simulated. If successful, this could make it possible to
produce compound AAAA while avoiding expensive process BBBB and CCCC."
Purpose of Module
_________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
.. Give a brief overview of why the module is/was being created, explaining a little of the scientific background and how
.. figure:: ./images/Cobalt_selection.png
:figwidth: 55 %
:align: left
This module is part of bundle to extend the capabilities of the Wannier90 code [1]_. In particular, here we have implemented the
algorithm from Marianetti "*et al.*" [2]_ to generate selectively localized Wannier functions which extend the method of Marzari
and Vanderbilt [3]_ in two important ways: 1) it allows the user to focus on localizing a subset of orbitals of interest and
2) to fix centres of these orbitals ensuring the preservation of the point-group symmetry. These features
are very important when Wannier functions are used in beyond-density-functional-theory methods, such as DMFT, to study transport properties
of novel technological relevant materials.
The module is part of the Wannier90 code.
.. [1] Comput. Phys. Commun. **185**, 2309 (2014)
.. [2] Phys. Rev. B **90**, 165125 (2014)
.. [3] Phys. Rev. B **56**, 12847 (1997)
Background Information
______________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
Wannier90 source code is available from the eponymous git-hub repository `<http://github.com/wannier-developers/wannier90>`_, which contains the official repository. Documentation about the source code is done via FORD, an online version of this documentation is available `online <http://www.wannier.org/ford/>`_. Instructions on how to install Wannier90 on a variety of architectures may be found in the `user guide <https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/user_guide.pdf>`_. Quantum ESPRESSO source code is available from the git-hub repository `<https://github.com/QEF/q-e>`_, and a very detailed web documentation may be found `here <http://www.quantum-espresso.org/Doc/user_guide/>`_. Instruction for the installation of the python-based AiiDA workflow are available online at `<http://aiida-core.readthedocs.io/en/stable/>`_.
Building and Testing
____________________
.. Keep the helper text below around in your module by just adding ".. " in front of it, which turns it into a comment
For building the module one "simply" has to compile the Wannier90 code as explained in the online documentation. This will produce the executable ``wannier90.x``, which contains the module.
Source Code
___________
.. Notice the syntax of a URL reference below `Text <URL>`_ the backticks matter!
* `Link to a merge request containing my source code changes
<https://github.com/wannier-developers/wannier90/pull/187>`_
* `Link to my feature branch
<https://github.com/VVitale/wannier90/tree/Marianetti>`_
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