Commit 8b8662dc authored by liang's avatar liang
Browse files

Merge branch 'Improvement-Wannier90-Z2pack-Interface' into 'master'

Improvement wannier90 z2pack interface

See merge request !24
parents 68c0b0be 342e94c5
.. _Improvement-Wannier90-Z2pack-Interface:
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Improvement-Wannier90-Z2pack-Interface module
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.. sidebar:: Software Technical Information
Language
FORTRAN
Licence
GPLv2
Documentation Tool
FORD for source code documentation, see `HERE <http://www.wannier.org/ford/>`_.
Application Documentation
`http://www.wannier.org/user_guide.html <http://www.wannier.org/user_guide.html>`_
Relevant Training Material
`http://www.wannier.org/user_guide.html <http://www.wannier.org/user_guide.html>`_
.. contents:: :local:
.. Add technical info as a sidebar and allow text below to wrap around it
Purpose of Module
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| Improved the interface with the Z2pack code (courtesy D. Gresch, ETHZ)
| This introduces the nnkpts input block, which specifies the nearest neighbours. The format is the same as in the .nnkp file, except that the number of neighbours per k-point is not needed as input. The goal of this is to have a consistent interface to ab initio codes, to be used with Z2Pack.
Background Information
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This module is produced during the ECAM/Wannier90-developer workshop held in San Sebastian. This co-incided with the move of the Wannier90 repository to GitHub to enable easier integration of community contributions. One of the first such contributions was the ability to compute symmetry-adapted Wannier Functions. (For more background information, see `here <http://www.wannier.org/history.html>`_)
Installing
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Installation of wannier90 code is relativly simple. Detailled installing inforamtion is given by `this link <https://raw.githubusercontent.com/wannier-developers/wannier90/develop/README.install>`_.
Testing
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Test-Suite (`Pull-Request <https://github.com/wannier-developers/wannier90/pull/5>`_) and Travis-CI integration (`Pull-Request <https://github.com/wannier-developers/wannier90/pull/6>`_) are added to Wannier90 repository during this workshop.
Thus, each Pull-Request within this ECAM module passed the Travis-CI continous integration test before being merged into the Wannier90 code. Within the Travis-CI test, a set of tests in Test-Suite are checked. Manual testing can be done through the following command::
$ make run-tests
If 'run-custom-test-parallel', it runs the specified test in parallel (4 process with MPI)::
$ make run-custom-test-parallel testdir=example01
For more details, please see `HERE <https://github.com/wannier-developers/wannier90/tree/develop/test-suite>`_.
Source Code
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The source code of this module can be found in the following Pull-Requests in Wannier90 repository under Github:
| https://github.com/wannier-developers/wannier90/pull/11
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