Add displacements and momenta outputs #63
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Luthaf
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Jul 17, 2025
| @@ -1082,6 +1084,11 @@ static std::map<std::string, Quantity> KNOWN_QUANTITIES = { | |||
| // alternative names | |||
| {"eV/A^3", "eV/Angstrom^3"}, | |||
| }}}, | |||
| {"momentum", Quantity{/* name */ "momentum", /* baseline */ "sqrt(eV*u)", { | |||
| {"sqrt(eV*u)", 1.0}, | |||
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u is the atomic mass unit
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I think it should be Da: https://en.wikipedia.org/wiki/Dalton_(unit)
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| elif name == "displacements": | ||
| _check_displacements(value, systems, request) | ||
| elif name == "momenta": |
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the other outputs are not pluralized, even when applied to multiple atoms. Should we name these displacement and momentum?
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The only precedent is non_conservative_forces, where we use the plural form
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right =/ My point was that the per-atom energies are still called energy. I'll ask what other think about this
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This PR adds displacements and momenta as standard outputs
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