Topology #47
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Topology #47
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Moving a vector to a new-direction requires the formula: "vector + direction". The old way wasn't calculating the direction but rather just adding two vectors
The New-ton raphson algorithm for finding the roots/critical points sometimes returns nan. I added a check here to the if statement.
First change is to make sure, if there is LinAlg error then to discontinue. If the density is zero, then discontinue if the gradient isn't zero, then discontinue.
This reverts commit 137abc3.
This reverts commit 4ee8e95.
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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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🚨 Test
🎨 Improve Format & Structure
Bug Fix