ROM MVP solver in MD for Pinned H2O

[siuwuncheung]

• Set basis to orbitals in the initialization
• At each time step,
  • Rotate water molecule for positions and anumbers in reference system
  • Set positions and anumber to ions and update potential
  • Call MVP solver by updateDMandEnergy instead of quench
  • Transpose rotate water molecule for positions and forces in the original system
  • Set forces to ions

Discussion:

• For initialization, OrbitalsType** orbitals are done reinterpret_cast to ExtendedGridOrbitals**