ABACUS esolver_type lj
can only be applied to one element, it would be better to support more elements
#4444
Labels
Features Needed
The features are indeed needed, and developers should have sophisticated knowledge
Describe the bug
ABACUS Esolver_LJ can support only single atom type run. If there are multiple types of atoms, the coefficients should be combined by either "rule 1" or "rule 2", see manual of GROMACS:
https://manual.gromacs.org/2024.2/reference-manual/topologies/parameter-files.html#non-bonded-parameters
However in ABACUS, the present implementation is like:
This is, a toy implemented rather than a function can use. If the correct version is not implemented, the
esolver_lj
will not be ready for practical use.Additionally, there are redundant information print on screen:
Plus, seems we dont have example for this kind of run in the example/ folder
Expected behavior
No response
To Reproduce
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Environment
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Additional Context
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Task list for Issue attackers (only for developers)
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