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Support using fix qeq/shielded with pair style reax/c #1310

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merged 3 commits into from Jan 31, 2019

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akohlmey commented Jan 31, 2019

Purpose

Fix qeq/shielded from the QEQ package implements the same charge equilibration algorithm as fix qeq/reax. This PR adds the necessary code changes, to a) allow to use fix qeq/shielded with pair style reax/c and b) support extracting the qeq parameters directly from the pair style instead of using a parameter file. In addition, the previously undocumented equivalent feature for fix qeq/slater to be used with pair style coul/streitz is now documented as well.

Author(s)

Axel Kohlmeyer (ICTP)

Backward Compatibility

yes. tested with a few example inputs in examples/reax

Post Submission Checklist

Please check the fields below as they are completed

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines
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stanmoore1 left a comment

Looks good to me.

@akohlmey akohlmey merged commit cdb07f9 into lammps:master Jan 31, 2019
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@akohlmey akohlmey deleted the akohlmey:reaxc-with-qeq-shielded branch Feb 1, 2019

void FixQEqShielded::extract_reax()
{
Pair *pair = force->pair_match("reax/c",1);

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@migueldiascosta

migueldiascosta Jun 28, 2019

this fails when using a suffix (e.g. reax/c/kk) - may I ask, was that intended (i.e., because it's not supported) or was it an omission?

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akohlmey Jun 28, 2019

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it was probably copied from somewhere. however, since then we can now do smarter matching of styles with some special regular expression characters included and thus i have consolidated the matching to be more flexible, yet specific in PR #1544

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migueldiascosta Jun 28, 2019

that was fast :) thanks, works like a charm!

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