QMCPACK / QMCPACK/qmcpack

Jastrow radial-cutoff default values in Nexus

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Description

This issue is to discuss some possible improvements for Jastrow radial-cutoff default values. Particularly, in Nexus, J12 defaults to the largest radial cutoff allowed by the supercell in periodic boundary conditions. However, J3's radial cutoff is limited at `5.0` Bohr by default, presumably due to possible difficulties in optimizing extended Jastrows. However, this cutoff seems a bit aggressively small. Using the monolayer CrI3, spinor trial wavefunctions, and J12_rcut = 12.93483855, the total energies and variances are below. They all start from the same J12 and go for about 8 iterations using `OneShiftOnly`. The lowest energy data was chosen for each one.

![j3_rcuts](https://github.com/user-attachments/assets/a575ada6-3b72-48de-b848-38b9790d29a1)

Note that the default `J3_rcut = 5` in this case is too far away from the optimal value. Values for `J3_rcut => 10.0` all seem comparable.

For open boundary conditions, Nexus seems to default to `J1_rcut_open = 5.0` and `J2_rcut_open = 10.0`. I haven't explored these values. However, I noticed the below study did this using qmcpack, obtaining optimal values close to `10.0` Bohr, similar to the J3_rcut data above.

From https://pubs.acs.org/doi/10.1021/acs.jctc.1c00467 :

![image](https://github.com/user-attachments/assets/79b414fc-23a7-45e5-a6df-99eb2f9290e1)

From the limited data above, it suggests the default Jastrow cutoffs `J1_rcut_open = 5.0` and `J3_rcut = 5.0` could be bumped to about `10.0` Bohr.

Data for the first Figure:
[J3_rcuts.zip](https://github.com/user-attachments/files/17137001/J3_rcuts.zip)

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