Welcome to sisl documentation!¶
sisl
is a tool to manipulate an increasing amount of density functional
theory code input and/or output.
It is also a tight-binding code which implements extremely fast and scalable
tight-binding creation algorithms (>1,000,000
orbitals).
In particular is sisl
developed with TBtrans in mind to act as a tight-binding
Hamiltonian input engine for N-electrode transport calculations.
Features¶
sisl
consists of several distinct features:
- Geometries; create, extend, combine, manipulate different geometries readed from a large variety of DFT-codes and/or from generically used file formats.
- Hamiltonian; easily create tight-binding Hamiltonians with user chosen number of orbitals per atom. Or read in Hamiltonians from DFT software such as SIESTA, Wannier90, etc. Secondly, there is intrinsic capability of orthogonal and non-orthogonal Hamiltonians.
- Generic output files from DFT-software. A generic set of output files are implemented which provides easy examination of output files.
- Command line utilities for processing of data files for a wide
variety of file formats:
- sdata
Read and transform any
sisl
data file. This script is capable of handling geometries, grids, special data files such as binary files etc. - sgeom a geometry conversion tool which reads and writes many commonly encounted files for geometries, such as XYZ files etc. as well as DFT related input and output files.
- sgrid a real-space grid conversion tool which reads and writes many commonly encounted files for real-space grids. Mainly targetted SIESTA_.
- sdata
Read and transform any
Introduction¶
Installation¶
The easiest way to install sisl
is via the pypi interface.
Install via:
pip install sisl
In case you are using conda
simply do:
conda install -c zerothi sisl
Alternatively you can download the releases on the release page. And install via the regular setup.py interface:
python setup.py install
which will install sisl
in your default location, use --prefix <path> for
manual control of the placement.
API links¶
sisl |
sisl package |
sisl.atom |
Atomic information in different object containers. |
sisl.geometry |
Geometry class to retain the atomic structure. |
sisl.grid |
Define a grid |
sisl.supercell |
Define a supercell |