Allow TABPOT type pairwise potential#2313
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Out of curiosity, why did you withdraw this PR? At first glance it looks good to me. My only comments would be:
On a related note, the GENPOT also allows for (almost) arbitrary potentials. |
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Yes I am thinking about adding tests. So far everything is only theoretically implemented correct. I will do the make pretty as well. |
src/pair_potential_types.F
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| quip_type = 15, & | ||
| gal21_type = 16 | ||
| gal21_type = 16, & | ||
| tp_type = 17 |
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Please rename tp_type -> tab_type.
src/pair_potential_types.F
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| ! ************************************************************************************************** | ||
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| TYPE tp_pot_type |
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Please rename tp_pot_type -> tab_pot_type.
src/pair_potential_types.F
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| TYPE(gal_pot_type), POINTER :: gal | ||
| TYPE(gal21_pot_type), POINTER :: gal21 | ||
| TYPE(ftd_pot_type), POINTER :: ftd | ||
| TYPE(tp_pot_type), POINTER :: tp |
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Please rename field: tp -> tab.
src/pair_potential_types.F
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| SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, & | ||
| goodwin, eam, quip, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, & | ||
| siepmann, gal, gal21) | ||
| siepmann, gal, gal21, tp) |
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Please rename arguments and variables tp -> tab everywhere.
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It seems your git history got pretty banged up (don't worry, it happens to all of us ;-). The simplest solution is probably to first backup your files, then run: ... and then copy your modified files back in. Alternatively, you can have a look at https://github.com/cp2k/cp2k/wiki/Git-Tips-&-Tricks |
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Thanks a lot for contributing! |
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I am a developer of a TABPOT feature in CP2K (Voth group, University of Chicago, 2018-2020). Thanks to k9cdt for adding tests, making it clean, and merging it with the main branch. |
Added feature to allow using a LAMMPS style input for pairwise potentials. In this file lists the potential and forces in a table, allowing maximum flexibility in some cases.
The first draft of the code was written by @alexmir18 when he was a postdoc in Voth Group at UChicago.