theochem / gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
http://gbasis.qcdevs.org/
GNU Lesser General Public License v3.0
40 stars 22 forks source link

Fix memory doubling for density evaluation #166

Closed leila-pujal closed 10 months ago

leila-pujal commented 10 months ago

This PR fixes bug reported in #121 about memory doubling when calling the function evaluate_density_using_evaluated_orbs. Problematic code was condensed to avoid creating a new array which was causing the doubling in memory.

Test: Pass existing test

Checklist

Type of Changes

Type
:bug: Bug fix

Related

leila-pujal commented 10 months ago

hi, I talked with @Ali-Tehrani earlier and he pointed out that condensing those lines of code does not solve the doubling memory but it is just done underhood. Despite not being output to a variable the memory is being allocated so it would be even more difficult to track down. I am closing this PR because it doesn't fix the problem.