General routine for RMC6F configuration processing

This modules holds stuff relevant to processing RMC6F configurations in general.

class rmc_tools.rmc6f_stuff.RMC6FReader(file_name)

RMC6F configuration reader

Given the full path of RMC6F configuration file as input, when declaring instance to this class, it will read in read in the RMC6F configuration. Several instance variables will be made available, as detailed below,

Variable name	Property	Type
self.atomsCoord	Atomic coordinates for all	list
self.atomsCoordInt	RMC Internal atomic coordinates	list
self.atomsEle	Element symbol for all atoms	list
self.atomsLine	All atom lines	list
self.atomTypes	Atom types present	list
self.fileName	The input RMC6F file name	string
self.header	Head lines of RMC6F file	string
self.initNumRho	Number density	float
self.lattPara	Lattice parameters	list
self.numAtoms	Number of atoms	int
self.numAtomEachType	Number of each atom type	list
self.numTypeAtom	Number of types of atoms	int
self.scDim	Supercell dimensions	list
self.uniq_ref	Compressed info for all atoms	dict
self.vectors	Lattice vectors	list

rmc_tools.rmc6f_stuff.dist_calc_coord(coord1, coord2, vectors)

Distance calculator

Parameters

• coord1 (1D list or numpy.array with 3 entries.) – Coordinate of first atom.

• coord2 (1D list or numpy.array with 3 entries.) – Coordinate of first atom.

• vectors (2D list or numpy.array) – Lattice vectors - x, y and z, respectively.

Returns

Distance between the two input atoms.

Return type

float