This is a public repository for structures in the SC18 submission "Quantum Chemistry on a Million Processes"
It contains VSVB inputs for:
- 64-atom LiF crystal structure
- 128-atom LiF crystal structure
The input files contain structures, basis functions, and thresholds.
Input files can be run after the VSVB executable is compiled by:
$ ./vsvb-executable < vsvb_input_file
Note about thresholds:
In the second line of the input files, the numbers "9 9 8" denote that the charge-cloud screening tolerance is 10^-9, the density screening tolerance is 10^-9, and the Schwarz inequality screening tolerance is 10^-8.