Synopsis

This analyzer calculates the structure factor for all wavevectors within a grid, for all integer wavevector indices up to some maximum value. It also groups together values from "stars" of wavevectors that are related by symmetry, such as the {100} family of 6 wavevectors, and outputs a single average value for the entire star.

The DdMd::StructureFactorGrid class is a subsclass of DdMd::Structure factor. Like DdMd::StructureFactor, it calculates the structure factor at a set of wavevectors, using a specified set of "modes" for each wavevector. See the documentation of DdMd::Structure factor for an explanation of the notation of "modes", and the parameter file format for specifying modes.

See also: DdMd::StructureFactor; DdMd::StructureFactorGrid; Util::LatticeSystem

Parameters

The parameter file format is:

StructureFactorGrid{ 
   interval           int
   outputFileName     string
   nMode              int
   modes              Matrix<double> [nMode x nAtomType]
   hMax               int
   lattice            Util::LatticeSystem
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nMode	number of modes (vectors in space of dimension nAtomType)
modes	Each row is a vector of dimension nAtomType, which specifies a set of weight factors for different atom types in the calculation of Fourier amplitudes.
hMax	maximum index for lattice vectors in any direction.
lattice	Util::LatticeSystem object that specifies the symmetry of the simulation unit cell. This can take values "cubic", "tetragonal", "orthorhombic", etc.

Output Files

Final values are output to {outputFileName}.data. Each row is a star of symmetry related reciprocal lattice vectors, each column is a mode.