Difference between revisions of "Points2mult.m"
(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...") |
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at which density rho is evaluated, in Angstroms. | at which density rho is evaluated, in Angstroms. | ||
| − | mxyz - | + | mxyz - coordinates of origin as [x y z], in Angstroms. |
| − | |||
L - array of ranks of spherical harmonics of the density | L - array of ranks of spherical harmonics of the density | ||
| − | rho - column of the | + | rho - column of the density at the points xyz |
method - 'points' or 'grid'. 'Grid' integrates with corresponding d3r | method - 'points' or 'grid'. 'Grid' integrates with corresponding d3r | ||
Revision as of 09:28, 30 August 2016
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 - coordinates of origin as [x y z], in Angstroms.
L - array of ranks of spherical harmonics of the density
rho - column of the density 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
