PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Classes | Functions
pawpyseed.core.utils Namespace Reference

Miscellaneous utilities file for the Python portion of the code. More...

Classes

class  PAWpyError
 
class  PAWpyWarning
 

Functions

def check_spin (spin, nspin)
 
def el (site)
 

Detailed Description

Miscellaneous utilities file for the Python portion of the code.

Function Documentation

def pawpyseed.core.utils.check_spin (   spin,
  nspin 
)
Utility to check if the spin input parameter to single_band_projection
and similar functions is allowed given nspin of the wavefunction object
being analyzed. Returns a new value of spin if spin must be changed,
raises an error if spin is not allowed.
def pawpyseed.core.utils.el (   site)
Return the element symbol of a pymatgen
site object