TODO.md

• Better handling of optimize_basis option.
• Model fitting example.
• How to handle qwfiles better? Interaction between manager and trialfunc is currently not too flexible. For example it depends on kpoints being a list.
  • Possible to move the export_qwalk into trialfunc?
• Bad use case: accidentally putting the same writer for multiple managers will screw up the process because the first time the writer writes, it delares itself 'done'
• Comparable defaults between PySCF and Crystal are not the same.
• Cannot yet do different paths with QMC and crystal because the basis and the orb file needs to be in the same place.
  • May need to have the crystal manager export the results to the same directory (this means there are redundant files then).
• PySCF Si run in simple_test doesn't make any sense.
• Manage path setup with setup script.
  • crystal, properties, pyscf, and qwalk executible names and locations.

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• Redesign of data storage:

Orbitals object

• coeff: 2D array
• basis: dictionary of labels

System

• Atomic positions
• Atomic labels
• ECP
• nspin
• k-point
• lattice vectors

Slater

• occupation: [det,s,orb]
• wt
• orbital object

Jastrow

• Cusp
• coefficients
• basis