Pcelementhardness #479
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Pcelementhardness #479
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If 'elements' is given as the hardness, the atom symbols are written to the pcharge file, which lets xtb use its element specific parametrization for the hardness.
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Looks good, fine by me. |
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Motivation
When conducting MD simulations based on ASH singlepoint calculations, I needed the element specific hardness for the electrostatic embedding. While this might be a niche application, the required code changes are minimal and the default behavior is not changed.
Summary of the change
If
'elements'is given as thehardness_PCof theXTBTheoryclass during initialization, the atom symbols are written to the pcharge file. This allows xtb to use the element-specific hardness in the inputfile runmode.I have changed the comment in
__init__to explain the change, as there was no docstring to be updated.Testing
The changes were tested in MD simulations and the desired effect was confirmed by inspecting the
pchargefile/observing alternated energies.