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doc/gpumd/input_parameters/compute_rdf.rst

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This keyword is used as follows::
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compute_rdf <cutoff> <num_bins> <interval> [atom <i1> <i2> atom <i3> <i4> ...]
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compute_rdf <cutoff> <num_bins> <interval>
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This means that the :term:`RDF` calculations will be performed every :attr:`interval` steps, with :attr:`num_bins` data points evenly distributed from 0 to :attr:`cutoff` (in units of Ångstrom) in terms of the distance between atom pairs.
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Without the optional parameters, only the total :term:`RDF` will be calculated.
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To additionally calculate the partial :term:`RDF` for a pair of species, one can specify the types of the two species after the word "atom".
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The types 0, 1, 2, ... correspond to the species in the potential file in order.
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Currently, one can specify at most 6 pairs.
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Starting from GPUMD-v4.9, there is no need to specify the atom pairs and the code will calculate the partial :term:`RDF`s for all atom pairs.
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Example
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-------
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compute_rdf 8.0 400 1000 # total RDF every 1000 MD steps with 400 data up to 8 Angstrom
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compute_rdf 8.0 400 1000 atom 0 0 atom 1 1 atom 0 1 # additionally calculate 3 partial RDFs
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compute_rdf 8.0 400 1000 # Calculate all RDFs every 1000 MD steps with 400 data up to 8 Angstrom

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