Polish FitREQ so that we can rutinely fit H-Bodns for small molecules from DFT reference

[ProkopHapala]

Try first map with simple monopole and dipole

• Map 3D space around molecule with B3LYP+D3 using psi4
• Monopole hydrogen H with different REQH
• Dipole HF, HCN, HCl?
  • maybe H2O, HCOOH in 2D
  • Do rotation oriented optimally, with following strategies:
    1. Take COG of the molecule, direction of dipole is along the line between the COG and the position of the Hydrogen
    2. Take closest electronegative atom (i.e. atom with e-pairs like O, N)
    3. Rotation is interpolation (weighted average) between the two rotations. The weight is calculated from the ratio of distances and the charge.
    4. Then we can further relax the rotation.