KSpace jastrows need more implementation
- Dominant language
- C++
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- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
**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**
**Additional context**
- [x] Implement evaluateDerivativesWF
- [x] add unit tests for gradients, laplacians, parameter derivatives
- [ ] add APIs for batched NLPP algorithm, i.e. evauateRatios and evaluateDerivRatios
- [ ] mw_implementations
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