hund

Implement a function that applies Hund’s rules to a given electronic (atomic) configuration.

hund.hund(conf, nice=False, latex=False, S=False, m=False, L=False, J=False, P=False, all_output=False)

Apply Hund’s rules to determine the term symbol of the ground state of a given electronic (atomic) configuration.

Default output is the short string representation (one line) of the term symbol. For alternative output, set one of the switches to True: nice : nice string representation of the term symbol (multiline) latex : Latex representation of the term symbol S : spin angular momentum m : spin multiplicity L : orbital angular momentum J : total angular momentum P : parity all_output : return dictionary containing all information

Note: The Hund’s rules are just rules, not laws. For example: For Gadolinium (Gd, Z=64) this function finds the ground state term symbol 9D4o, which should actually be 9D2o (Gadolinium has the ground state electron configuration “[Xe] 4f7 5d1 6s2”).

class hund.strLatex

String with display method, for pretty printing in IPython using Latex.

hund.sepnumstr(string)

Separate numeric values from characters within a string. Return resulting numeric values and strings as a list.

Example:

>>> sepnumstr('abc12defg345')
['abc', 12, 'defg', 345]

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