Add capability for electrostatics from ML charges #15
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Still need to figure out how the local-property gradients work WARNING PROTOTYPE - HERE BE DRAGONS. Compile at your own risk!
I think??? also tried to do it only for atomic charges, since it really doesn't make sense there, while keeping the existing behaviour for vdW parameters (volume) and electron binding energies NOTE this was really tricky to merge with the new local property stuff in turbogap, so ended up changing the way the zero-truncation flag is stored. Hopefully this will do exactly the same thing as before, but it needs to be checked.
just need to figure out how the indexing works
Now iteration pattern is the same as in the vdW code. Also fixed some signs and stuff; still needs to be tested.
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Tests to implement:
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but ran into problems understanding how these local properties are supposed to work in multi-species systems (with a different SOAP/GAP for each center)
This applies the fix from 4ebe04 while adapting it to the current electrostatics implementation
...that were missed in the previous commit Compiles but crashing on an out-of-bounds access on the charge gradients array. Need to find out what's going on here...
one of the clauses was failing on keywords shorter than 9 characters (!)
Still need to check the correctness of gradients
this will make it easier to implement e.g. DSF
(the bug was in the direct electrostatics routine, uncovered during refactoring. Any previous results computed using this electrostatics implementation are wrong.)
Get mc fix from upstream
this one-liner should hopefully fix those crashes presumably due to uninitialized indices...
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Builds off the existing framework for local property prediction, and adds on real-space electrostatics using the DSF/Wolf summation for proper convergence.
Rebased from an older branch so some testing is necessary