Generic parameter names

This is a rough list of the generic parameter names that MDT uses. This list is all mixed up for now; some of these keywords appear in the MDT API, others (such as run parameters) are only used to communicate with external packages.

QM

• theory: choose from
  • rks, uks, including:
    • EITHER functional
    • OR xcfunctional
    • xfunctional (optional, only relevant if xcfunctional present, defaults to exact)
  • rhf, uhf
  • casscf and casci including:
    • active_orbitals (required)
    • active_electrons (required)
    • state_average (optional, 1 by default)
  • fomo-casci, including:
    • active_orbitals (required)
    • active_electrons (required)
    • occupation: boltzmann, ... ?
  • mp2
• basis: choose from standard names (EMSL exchange) or customizable data structure (need to define this)
• multiplicity: int > 0
• charge: int
• density_fit (optional - need to figure out how this would work)

General run parameters

• runType
  • single
  • minimization
  • dynamics
• dynamicsType
  • NVE, `NPT, ...

MM

WIP