Electron related functions
In sisl electronic structure calculations are relying on routines specific for electrons. For instance density of states calculations from electronic eigenvalues and other quantities.
This module implements the necessary tools required for calculating DOS, PDOS, band-velocities and spin moments of non-colinear calculations. One may also plot real-space wavefunctions.
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Calculate the density of states (DOS) for a set of energies, E, with a distribution function |
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Calculate the projected density of states (PDOS) for a set of energies, E, with a distribution function |
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Calculate the Crystal Orbital Population for a set of energies, E, with a distribution function |
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Calculate the Berry-phase on a loop path |
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Electronic anomalous Hall conductivity for a given BrillouinZone integral |
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Electronic spin Hall conductivity for a given BrillouinZone integral |
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Deprecated, use |
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Add the wave-function (Orbital.psi) component of each orbital to the grid |
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Spin magnetic moment (spin texture) and optionally orbitally resolved moments |
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Calculate the spin contamination value between two spin states |
Supporting classes
Certain classes aid in the usage of the above methods by implementing them using automatic arguments.
For instance, the PDOS method requires the overlap matrix in non-orthogonal
basis sets at the \(k\)-point corresponding to the eigenstates. Hence, the
argument S
must be \(\mathbf S(\mathbf k)\). The EigenstateElectron
class
automatically passes the correct S
because it knows the states \(k\)-point.
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Coefficients describing some physical quantity related to electrons |
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A state describing a physical quantity related to electrons |
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A state describing a physical quantity related to electrons, with associated coefficients of the state |
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Eigenvalues of electronic states, no eigenvectors retained |
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Eigenvectors of electronic states, no eigenvalues retained |
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Eigen states of electrons with eigenvectors and eigenvalues. |