KMC lattice¶
Created on Tue Sep 13 10:59:52 2016
@author: mpnun
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class
Lattice.Lattice[source]¶ Class which handles the KMC lattice
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Build_neighbor_list(cut=3.0, cut_mat=[])[source]¶ Builds the neighbor list based on distances between sites
Parameters: - cut – Maximum distance between nearest neighbor sites or their periodic images.
- cut_mat – List of nearest neighbor cutoff distances between different site types. If empty, it will assume the same distance for all site types.
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PlotLattice(cutoff=3.0, plot_neighbs=False, type_symbols=['o', 's', '^', 'v', '<', '>', '8', 'd', 'D', 'H', 'h', '*', 'p', '+', ',', '.', '1', '2', '3', '4', '_', 'x', '|', 0, 1, 10, 11, 2, 3, 4, 5, 6, 7, 8], ms=4)[source]¶ Parameters: - cutoff – Maximum distance to draw connections between nearest neighbor sites. This prevents drawing line segments between sites which are neighbors only though their periodic images.
- plot_neighbs – Flag to plot line segments between lattice sites which are first nearest neighbors to each other
- type_symbols – List of symbols for each lattice site type.
- ms – Marker size
Returns: pyplot object with the lattice graphed on it
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ReadIn(fldr)[source]¶ Read lattice_input.dat
Parameters: fldr – Folder directory from which to read lattice_input.dat
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WriteIn(fldr)[source]¶ Write lattice_input.dat
Parameters: fldr – Folder directory from which to read lattice_input.dat
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coord_shift(a_ind, b_ind)[source]¶ Give the coordinates of the periodic image of B which is closest to A
Parameters: - a_ind – Index of atom A
- b_ind – Index of atom B
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