Synopsis

This analyzer calculates the Van Hove function S(q,t), also known as the intermediate structure factor, for a single specified "mode" vectors, which defines weighting factors for different atom types, and a specified set of one or more reciprocal lattice wavevectors.

See the McMd::VanHove class documentation for a precise mathematical definition of S(q,t). Also see the example input file below.

See also: McMd::VanHove; Util::IntVector

Parameters

The parameter file format is:

VanHove{ 
   interval           int
   outputFileName     string
   atomTypeCoeffs     Array<double>[nAtomType]
   nBuffer            int
   nWave              int
   waveIntVectors     Array<IntVector> [nWave]
}

in which

interval	number of steps between data samples
outputFileName	name of output file
atomTypeCoeff	An array of dimension nAtomType that specifies weight factors for different atom types in the calculation of Fourier modes.
nBuffer	Number of past values of Fourier components stored in the buvfer, and number of values of the correlation function.
nWave	number of reciprocal lattice wavevectors.
waves	array of reciprocal lattice vectors, each specified on a separate line by 3 integer indices (Miller indices)

See the example input in the McMd::VanHove class documentation.

Output Files

At the end of a simulation, all of the structure factors are output in a file {outputFileName}.dat . (TODO: Further details of format needed).