Jastrow

[scemama]

No description provided.

[scemama]

I added the Jastrow group in the Correlation factors section.

There are many diffs because I reorganized the trex.org file as follows:

◉ Metadata (metadata group)...
◉ System
○ Nucleus (nucleus group)...
○ Cell (cell group)...
○ Periodic boundary calculations (pbc group)...
○ Numerical integration grid (grid group)...
○ Electron (electron group)...
○ Ground or excited states (state group)...
◉ One-electron basis
○ Basis set (basis group)...
○ Effective core potentials (ecp group)...
○ Atomic orbitals (ao group)...
○ Molecular orbitals (mo group)...
◉ N-electron basis
○ Slater determinants (determinant group)...
○ Configuration state functions (csf group)...
○ Amplitudes (amplitude group)...
○ Reduced density matrices (rdm group)...
◉ Correlation factors
○ Jastrow factor (jastrow group)...
◉ Quantum Monte Carlo data (qmc group)...

[q-posev]

Thanks @scemama !

Have this been tested? I noticed that the new jastrow group has for example: ~een_num~ | ~dim~ | ~(nucleus.num)~. Normally this should not work since we do not support arrays of dim type. Especially since you later use this dim in the | ~een~ | ~float~ | ~(jastrow.een_num)~ , which value of jastrow.een_num will be used? We had the same issue with the non_local components in the ecp group and ended up re-structing the whole group to accommodate all options.

I also find the One-/N-electron basis reorganization slightly confusing.

[scemama]

You are right! I have changed een and een_num to make them depend on the number of nuclei, but it does not make sense now... I will fix that. Thanks!

[scemama]

OK, I fixed the dim problem and added some tests. Everything seems OK now.

I restructured like that:
◉ System
*○ Nucleus (nucleus group)...
*○ Cell (cell group)...
*○ Periodic boundary calculations (pbc group)...
*○ Electron (electron group)...
*○ Ground or excited states (state group)...
◉ Basis functions
*○ Basis set (basis group)...
*○ Effective core potentials (ecp group)...
*○ Numerical integration grid (grid group)...
◉ Orbitals
*○ Atomic orbitals (ao group)...
*○ Molecular orbitals (mo group)...
◉ Multi-determinant information
*○ Slater determinants (determinant group)...
*○ Configuration state functions (csf group)...
*○ Amplitudes (amplitude group)...
*○ Reduced density matrices (rdm group)...
◉ Correlation factors
*○ Jastrow factor (jastrow group)...
◉ Quantum Monte Carlo data (qmc group)...

Better? :-)

[q-posev]

Thanks, Anthony! All good now, I am merging 👍