12.4.1.4.9. latticegen

Writes a state file with a surrogate simple cubic lattice hopping model (sites at (i+1/2)a, periodic box, pairs with Marcus parameters), e.g. to test time-of-flight methods. Setup as in Chen, van der Hoorn, Baumeier, arXiv:2405.15836. The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name	Default Value	Description	Valid Input
job_name	system	Input file name without extension, also used for the default state file name
statefile	OPTIONAL	State file to create, if not given job_name.hdf5
energyfile	OPTIONAL	Optional ASCII file with positions and site energies
dims	8 8 8	Number of sites along x, y and z
spacing	1.0	Lattice constant a	float+
cutoff	1.5	Pairs are created for distances smaller than this (1.5 a: 6 nearest and 12 next-nearest neighbours)	float+
J2	1.79e-4	Squared coupling J^2 at distance a; J^2(r) = J2 exp(-(r-a)/decaylength)	float+
decaylength	1.0	Decay length of J^2	float+
reorganization	0.23	Reorganization energy of every pair	float+
states	e h	Carrier types for which the parameters are written
segmentname	site	Segment type name of the sites
energy.disorder	uncorrelated	none: all equal to mean; uncorrelated: Gaussian iid; correlated: moving average of three Gaussian fields over the l_b and l_c nearest sites	none uncorrelated correlated
energy.mean	-0.76	Mean site energy	float
energy.sigma	0.19	Standard deviation of the site energies	float+
energy.eta_a	0.2	Correlated disorder: weight of the uncorrelated part	float+
energy.eta_b	0.4	Correlated disorder: weight of the short-range average (the long-range part has 1-eta_a-eta_b)	float+
energy.l_b	9	Correlated disorder: number of neighbours in the short-range average	int+
energy.l_c	280	Correlated disorder: number of neighbours in the long-range average	int+
energy.includeself	true	Correlated disorder: the l_b and l_c sites of the averages include the site itself (Baumeier et al., Phys. Rev. B 86, 184202 (2012)); false: the l_b and l_c nearest other sites (eq. 2.5 of Chen et al., arXiv:2405.15836)	bool
energy.seed	1	Seed of the random numbers (the same lattice on every platform)	int+

Note

An xml file containing the defaults for the latticegen calculator can be created via -p latticegen -o FILENAME command line options `