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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
Additional context
The text was updated successfully, but these errors were encountered:
camelto2
changed the title
KSpave jastrows need implementation
KSpace jastrows need more implementation
Feb 28, 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.
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
The text was updated successfully, but these errors were encountered: