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Core NanoLanguage elements |  |
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| calculateLocalDensityOfStates | calculateProjectedHamiltonianEnergySpectrum |
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Core NanoLanguage elements | |
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| calculateLocalDensityOfStates | calculateProjectedHamiltonianEnergySpectrum |
calculateProjectedHamiltonianEigenstates — Calculates the eigenstates of atoms in the central region.
Calculates the molecular wave functions corresponding to the eigenstates of the molecular projected self-consistent Hamiltonian (MPSH). The MPSH is defined as the Hamiltonian of a two-probe system projected onto a subset of atoms in the scattering region.
List of arguments
An object returned from a previously performed self-consistent calculation for a TwoProbeConfiguration.
Default:
None
A list of atom indices in the scattering region onto which to project the
two-probe Hamiltonian. The indices are integers in the range from 0 to
, where N is the number of atoms in the
scattering region, as defined during the setup of the TwoProbeConfiguration.
Default:
None
The quantum numbers which determine the eigenstates to be calculated (see below).
Default:
None
Each object in the list corresponds to an Eigenstate object, and has the following query methods:
Array toArray(): Returns the
real-space representation of the cell-function (i.e. the periodic part of the
eigenstate) as complex numbers in a NumPy array with dimensions
(n1, n2,
n3).
PhysicalUnit toUnit():
Returns the unit of the real-space representation of the eigenstate.
Tuple quantumNumber():
Returns the quantum numbers of the eigenstate. The format of the quantum depends
on the type of system (see below).
PhysicalQuantity
eigenvalue(): Returns the eigenvalue of the eigenstate.
Calculate the projected eigenstates for the two lowest energy levels with spin up:
eigenstates=calculateProjectedHamiltonianEigenstates( self_consistent_calculation=self_consistent_calculation, projection_atoms = (3,4), quantum_numbers = ((0,1),Spin.Up) )
The quantum numbers are defined in the following way:
n - for spin-unpolarized systems
(n,spin) - for spin-unpolarized systems
where n is a non-negative integer (or a sequence of integers) representing the
quantum number of an energy level and the spin state
Spin.Up/Spin.Down. The ordering of the returned eigenstates
in the returned list is such that the first element in the quantum number
sequence varies slowest and the last element fastest.
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| calculateLocalDensityOfStates |
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calculateProjectedHamiltonianEnergySpectrum |