degeneracy_class module

class degeneracy_class.degeneracy(logfile, eigval_file, overlap_file=None, degeneracy_cutoff=0.002)

Bases: object

This class will read the Kohn Sham eigenvalues from a file and divide it into defferent set of degenerate eigenvalues based on a defined degeneracy cut_off.

Arguments:

logfile = Logfile path

eigval_file = A file path where each column defined KS eigenvalue with a particular orbital-index

overlap_file = overlap_file path contains overlap matrix to map orbitals between two normal-mode displaced structures degeneracy_cutoff = Any two elements within a degenerate state would be smaller than this value

rewrite_ks_eigval(filename)

Method to rewrite the modified eigenvalues in a separate file. Argument: filename

Warning

Usually used for debugging.