theochem
Topology
Description
This pull-request is regarding topology/critical.py, a critical point finder class of any scalar function. The tests in topology/test/test_critical.py were commented out. Here, I fixed up the tests in test_critical.py in order to work with Topology class in critical.py (cf933df). I have three tests: single Gaussian, two Gaussians, and three Gaussian functions, where I know the exact positions of the critical points. The three Gaussian functions are centered as a equilateral triangle and so there is a additional critical point at the center of the triangle.
Sometimes, Newton-Raphson returns nan, so added an if-statement to make sure there is no nan (448fcae).
Additionally, I changed the order of the if-statement because calculating the electron density is cheaper than its gradient, hopefully saving a few seconds (64f0405).
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Type of Changes
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:rotating_light: Test :art: Improve Format & Structure Bug Fix
