Description
TB2J is a open source python package for calculating the magnetic interaction parameters in Heisenberg models from DFT. It use the magnetic force theorem and take the local rigid spin rotation as a perturbation in the Green's function method.
The TB2J project is initialized in the PhyTheMa and Nanomat teams in the University of Liege.
The features include:
- Calculates parameters in Heisenberg model, including isotropic exchange, anisotropic exchange, Dyzanoshinskii-Moriya interaction.
- Can use the input from many DFT codes with Wannier90, e.g. Abinit, Quantum Espresso, Siesta, VASP, etc.
- Can use input from DFT codes with numerical orbitals from Siesta, OpenMX and ABACUS.
- Supports DMFT exchange calculations using self-energies from DMFT solvers (e.g., w2dynamics).
- Calculate magnon band structure from the Heisenberg Hamiltonian.
- Generate input for spin dynamics/Monte Carlo codes MULTIBINIT.
- Require only ground state DFT calculation.
- No need for supercells.
- Calculate magnetic interaction up to large distance.
- Minimal user input, which allows for a black-box like experience and automatic workflows.
- Versatile API on both the input (DFT Hamiltonian) and the output (Heisenberg model) sides.
For more information, see the documentation on https://tb2j.readthedocs.io/en/latest/
Dependencies
- python (tested for ver 3.6)
- numpy
- scipy
- ASE (atomic simulation environment)
- matplotlib (optional) if you want to plot magnon band structure directly.
- sisl (optional) for Siesta interface
Installation
pip install TB2J
Message:
- We welcome contributions. If you would like to add the interface to other codes, or extend the capability of TB2J, please contact us! <mailhexu_AT_gmail_DOT_com>
1 maintainer
Metadata
1 maintainer
Release files for TB2J 0.9.22
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| tb2j-0.9.22.tar.gz | 547.5 kB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| tb2j-0.9.22-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 937.2 kB
Release files / tb2j-0.9.22.tar.gz
| Download URL | tb2j-0.9.22.tar.gz |
|---|---|
| Size | 547.5 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
9f37f90a992479ca316a824bff9d3671d96174dd55b057577e9293f2992336c2
|
|
BLAKE2b-256 checksum How to use checksums |
96c3a689779650706c340d89894f095bf3ef651cd068da1cc31248c3d899e50d
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.11
|
Release files / tb2j-0.9.22-py3-none-any.whl
| Download URL | tb2j-0.9.22-py3-none-any.whl |
|---|---|
| Size | 389.7 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
111fb4ffc4a10fd4bf214d24595d1f1839392b9bf1909f0a5952c278cfb82c9e
|
|
BLAKE2b-256 checksum How to use checksums |
ce220e5887245531d259632c0a226ba8f2ecdc168f36059138cfe2c0020dbb59
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.11.11
|
Security for TB2J 0.9.22
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
