Points2mult.m

From Spinach Documentation Wiki
Revision as of 12:57, 24 August 2016 by Suturina (talk | contribs) (Created page with "Computes multipole moments from a set of point charges Parameters: xyz - coordinates as [x y z] with multiple rows, at which density rho is evaluated, in...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

Computes multipole moments from a set of point charges Parameters:

   xyz    - coordinates as [x y z] with multiple rows,
            at which density rho is evaluated, in Angstroms.
   mxyz   - paramagnetic centre coordinates as [x y z], in 
            Angstroms.
   L      - array of ranks of spherical harmonics of the density


   rho    - column of the destity at the points xyz
   method - 'points' or 'grid'. 'Grid' integrates with corresponding d3r
            and 'points' just sum the density at points. 

Output:

   Ilm    - predicted multipole moments of the density