sisl (sisl
)¶
sisl is an electronic structure package which may interact with tight-binding and DFT matrices alike.
The full sisl package consistent of a large variety of classes and methods which enables large-scale tight-binding calculations as well as post-processing DFT calculations.
Below a set of classes that are the basis of everything in sisl is present.
Generic classes¶
Periodic table for creating an |
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Base class for orbital information. |
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An arbitrary orbital class where \(\phi(\mathbf r)=f(|\mathbf r|)Y_l^m(\theta,\varphi)\) |
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A projected atomic orbital consisting of real harmonics |
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Atomic information, mass, name number of orbitals and ranges |
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A list-like object to contain a list of different atoms with minimum data duplication. |
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Holds atomic information, coordinates, species, lattice vectors |
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A cell class to retain lattice vectors and a supercell structure |
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Real-space grid information with associated geometry. |
Below are a group of advanced classes rarely needed. A lot of the sub-classes extend these classes, or use them intrinsically. However, they are not necessarily intended for users use.
Advanced classes¶
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Quaternion object to enable easy rotational quantities. |
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A compressed sparse row matrix, slightly different than |
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Sparse object with number of rows equal to the total number of atoms in the |
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Sparse object with number of rows equal to the total number of orbitals in the |
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Base class for implementing a selector of class routines |