Josh S Notes
1. Verified correct factors of r, using Nd+ test case described in Computer Physics Communications, 98 (1996) 255, pulling into Mathematica to perform integration
1. Reference to variables is in Computer Phys. Commun. 1 (1970) 151
2. Output on fort.99 is a formatted list of datapoints. First column are "r" values, second column are $4 \pi r^2 R(r)$ values. Integration of this list yields the correct number of electrons (for Nd+, this is 58.9997)
3. To-do: Need to modify code so output has the same format (and on the same grids) as the FHI outputs. Also need to do a sanity check against the FHI density outputs.
4. Note: Using this code is slightly more of a PITA, due to having to specify term symbols, etc.
page revision: 0, last edited: 09 Feb 2011 06:22