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Add force to CoulombPotential.cpp #1565

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rcclay opened this issue Apr 25, 2019 · 2 comments
Open

Add force to CoulombPotential.cpp #1565

rcclay opened this issue Apr 25, 2019 · 2 comments
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enhancement force

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@rcclay
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rcclay commented Apr 25, 2019

Forces have not been implemented for CoulombPotential.cpp. This means that in open boundary conditions, ion-ion forces or e-I forces for all-electron calculations will not be computed and included in the ACForce estimator.
@rcclay rcclay self-assigned this Apr 25, 2019
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prckent commented Apr 25, 2019

@rcclay Does the code abort currently for these cases? It would be good to have aborts for all unsupported combinations to avoid suprises.

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rcclay commented Apr 26, 2019

It doesn't abort! I agree that it'll be a good addition.

@ye-luo ye-luo added the force label Jan 21, 2022
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@ye-luo @rcclay @prckent