5.21.14. tools.get_isovalue

eminus.tools.get_isovalue(n, percent=85)

Find an isovalue that contains a percentage of the electronic density.

Reference: J. Chem. Phys. 158, 164102.

Parameters:

n – Real-space electronic density.

Keyword Arguments:

percent – Amount of density that should be contained.

Returns:

Isovalue that contains the specified percentage of the density.