PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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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) |
Miscellaneous utilities file for the Python portion of the code.
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