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Pull Request Overview
This PR fixes a critical issue in the Buckingham potential function where it could produce non-physical infinite negative energies at extremely short inter-atomic distances. The solution implements a switching mechanism that transitions to a purely repulsive Lennard-Jones r^-12 form below 60% of the van der Waals radius.
- Introduced a switching mechanism to prevent potential energy collapse at short distances
- Replaced problematic short-distance handling with a robust Lennard-Jones repulsive core
- Updated unit tests to verify the switching behavior and remove obsolete tests
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Summary:
Addresses a critical issue in the
buckingham_exp_6potential function where it can non-physically "collapse" to an infinite negative energy at extremely short inter-atomic distances. To prevent this catastrophe, a switching mechanism has been introduced. Below a defined threshold (a fraction of the van der Waals radius), the potential now transitions to a purely repulsive Lennard-Jonesr^-12form, guaranteeing a robust and physically realistic energy barrier for atomic clashes.Changes:
Switched to a Lennard-Jones Repulsive Core at Short Distances:
buckingham_exp_6function to avert the potential catastrophe at very short distances.r_min), the calculation now uses a purely repulsive Lennard-Jones (r^-12) term instead of the standard Buckingham form.Updated Unit Tests for Verification:
r^-12form at short distances.