This PR adds a FCI computer class, the FCIComputer is based on a rank-2 tensor and is intended to mimic functionality found in modern direct CI codes. Currently The class isn't much more than a functional constructor, but future PR's will add functions for the optimized application SQOperators (which preserve appropriate symmetries), and eventually TensorOperators (using the Knowls Handy algorithm).
There exist 'test' cases in qforte/sandbox, but actual test-cases will need to be implemented.
User Notes
[x] Features added
[x] Changes to compilation (if any)
Checklist
[ ] Added/updated tests of new features
[ ] Removed comments in input files
[x] Documented source code
[ ] Checked for redundant headers/imports
[ ] Checked for consistency in the formatting of the output file
Description
This PR adds a FCI computer class, the FCIComputer is based on a rank-2 tensor and is intended to mimic functionality found in modern direct CI codes. Currently The class isn't much more than a functional constructor, but future PR's will add functions for the optimized application SQOperators (which preserve appropriate symmetries), and eventually TensorOperators (using the Knowls Handy algorithm).
There exist 'test' cases in qforte/sandbox, but actual test-cases will need to be implemented.
User Notes
Checklist