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KSpace jastrows need more implementation #5348

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camelto2 opened this issue Feb 28, 2025 · 2 comments
Open

KSpace jastrows need more implementation #5348

camelto2 opened this issue Feb 28, 2025 · 2 comments

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@camelto2
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Is your feature request related to a problem? Please describe.
Looks like Kspace jastrows are listed in the manual, but they lack a lot of implementation. e.g. they are not currently compatible with the default pseudopotential evaluation that uses virtual particles because it is not implemented. If you switch to algorithm = 'non-batched' to avoid virtual particle set evaluation, the code cannot optimize the coefficients because evaluateDerivRatios or evaluateDerivatiesWF are not implemented.

Describe the solution you'd like
implement kspace jastrow functionality.

Describe alternatives you've considered

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@camelto2 camelto2 changed the title KSpave jastrows need implementation KSpace jastrows need more implementation Feb 28, 2025
@prckent
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prckent commented Mar 2, 2025

Hopefully this was not too much of a surprise. This "oversight" stems from there being no test of k-space Jastrow optimization with the batched drivers, so the code paths were never hit. However, there is also no test of k-space Jastrow optimization even with the legacy code. e.g. There is no coverage of kSpaceJastrow::evaluateDerivatives . Our historical experience is that there could be surprises in the old functionality.

@camelto2
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camelto2 commented Mar 3, 2025

I'm working now adding the derivatives testing, and then will add the other APIs I need to get this optimizable

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