viperleed.calc.lib.leedbase

LEED-specific functions used throughout the viperleed calc package.

Functions

bulk_3d_string(screws, glides)	Return info about bulk screw axes and glide planes as a string.
checkLattice(ab[, eps])	Takes unit vectors a,b as a 2x2 matrix, returns (lat,t), where lat is a string "square", "rectangular", "hexagonal", "rhombic" or "oblique", and t is a 2x2 transformation matrix which will transform the cell to obtuse if it is rhombic or hexagonal.
copy_compile_log(rp, logfile[, log_name])	Copy compilation log file to compile_logs (will be moved to SUPP later).
fortran_compile([pre, filename, post, logname])	Assembles pre+filename+post to a filename, tries to execute via subprocess.run, raises an exception if it fails.
fortran_compile_batch(tasks[, retry, logname])	Performs a list of fortran compilations.
getBeamCorrespondence(sl, rp)	Compares theoretical and experimental beams, returns a list containing a number for each theoretical beam, indicating which experimental beam it corresponds to.
getDeltas(index[, basedir, targetdir, required])	Fetches Delta files from Deltas or archive with specified tensor index.
getLEEDdict(sl, rp)	Return a LEED dict containing information needed by guilib functions.
getMaxTensorIndex([home, zip_only])	Checks the Tensors folder for the highest Tensor index there, returns that value, or zero if there is no Tensors folder or no valid Tensors zip file.
getSymEqBeams(sl, rp)	Returns a list of tuples ((hf,kf), index), where (hf,kf) are beams and index is the group of other beams they are equivalent to
getYfunc(ivfunc, v0i)	Returns the Y function for a given function.
get_superlattice_repetitions(matrix)	Return the number of repeats in 2D to cover a superlattice.
reduceUnitCell(ab[, eps])	Takes an obtuse unit cell as a (2x2) matrix and reduces it to minimum circumference, keeping the area constant.
reduce_c_vector(c_vec, ab_cell)	Compute a Minkowski-reduced version of the third unit-cell vector.