Bfo spin #1355
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Bfo spin #1355
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- correct in magelec (if ii<n) - check correct, apply it to other pairs
- correction of pair_spin calculations - corrects an error between i and ii lists in single/pair calc.
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Summary
The changes are correcting a confusion between i and ii atom lists in the compute_single_pair functions, in the SPIN package.
Related Issues
Incorrect values for pair_spin interactions when multiple similar spin pairs were declared.
Author(s)
Julien Tranchida
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
No backward compatibility for inputs.
Implementation Notes
The corrections are only affecting a small portion of the code (the beginning of the compute_single_pair functions).
Energy preservation for multiple pair_spin interactions was checked.
Post Submission Checklist
Further Information, Files, and Links
This work was done by Julien Tranchida during a stay at CEA in France, on his host's computer.
This is why some commits were done with another GitHub account (Theophile Chirac).