Debugging

Run the modified ``setup.m'' for parameters for a small hydrogen atom calculation, S=[32; 32; 32], R=diag([8 8 8]), X=[0 0 0], Z=1. You should find a basis set compression ratio of about 18.296, a bit larger than the theoretical value. (We still have relatively few points so that the number of points actually falling within a sphere isn't exactly the volume of the sphere. Also, the number is larger because we have ``rounded'' down in all cases.)



Tomas Arias 2006-04-26