Metadata-Version: 2.1
Name: berry-suite
Version: 1.0.2
Summary: The berry suite of programs extracts the Bloch wavefunctions from DFT calculations in an ordered way so they can be directly used to make calculations.
Home-page: https://ricardoribeiro-2020.github.io/berry/
Author: Berry Developers
Author-email: ricardo.ribeiro@physics.org
License: MIT
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Description-Content-Type: text/markdown
Provides-Extra: dev
License-File: LICENSE.txt

# berry
<h2 align="center">
<img src="/docs/figures/BerryLogoBig.svg" width="300">
</h2><br>

**Berry** extracts the Bloch wavefunctions from DFT calculations in an ordered way so they can be directly used to make calculations.

It retrieves the wavefunctions and their gradients in reciprocal space totally ordered by unentangled bands, where continuity applies.

In particular, it calculates the Berry connections and curvatures from DFT calculations.

Then the Berry connections can be used to calculate the first order optical conductivity and the second order optical conductivity for second harmonic generation (SHG).

Therefore, this suite of programs can be used in calculations other than Berry connections and related topics, with small adaptations.

It still can only be used with 2D materials and with DFT suite Quantum Espresso.

It is expected that this software will evolve with many more possibilities in the near future.
The list of TODOs is already large.

- **Source code:** https://github.com/ricardoribeiro-2020/berry

- **Aknowledgement:** We aknowledge the Fundação para a Ciência e a Tecnologia (FCT)
under project  **QUEST2D - Excitations in quantum 2D materials**
PTDC/FIS-MAC/2045/2021 and in the framework of the Strategic Funding UIDB/04650/2020.

- **Requirements** To install requirements, run:
```pip install -r requirements.txt```

Copyright (c) 2022, 2023

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.



