Terminate GOMC (with an error message) if the initial configuration has infinite energy #536
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…as infinite energy, such as two atoms with identical coordinates
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Well done, Approved. |
HamiedAsadi
approved these changes
Jan 27, 2025
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If the initial configuration is physically impossible, such as having two atoms in the same initial position, then GOMC will produce an initial energy that is infinite or NaN. For this case, the simulation won't self-correct to a feasible system. So, we should terminate with an error message so that the user can fix the initial configuration.
This patch introduces code to handle this situation.