Jastrow

[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)...

[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? :-)