Is spline best choice?

torehan

Hi,

I have a 3D gridded ( Nx,Ny,Nz : integers ) which contains the charge distribution of an atom, say Hydrogen,
and I would like to simulate the charge density of another structure, in easiest case Hydrogen dimer. (H₂)

To accomplish my approach I must be capable of finding values of my data, I will call it [tex] \rho(\vec r)
[/tex] from now on, continuously in all space. Spline interpolation comes to scene right now. And let me ask a quick question here,

• After a spline interpolation,in principle, I must have opportunity to evaluate the value of the function [tex] \rho(\vec r(x,y,z)) [/tex] anywhere (arbitrary set of x,y and z ) in the space right?

If the answer is yes, I can imitate the charge density of dimer (or any structure) as long as I know the distance between atoms in the structure.

But still I'm not sure about the procedure, am I on the right path?

Any wise comments will be fairly appreciated.

-torehan