Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

First steps towards adding full configuration interaction #5

Open
3 tasks
jarvist opened this issue Oct 8, 2018 · 0 comments
Open
3 tasks

First steps towards adding full configuration interaction #5

jarvist opened this issue Oct 8, 2018 · 0 comments
Assignees
@jarvist @mszep
Labels
enhancement New feature or request

Comments

@jarvist
Copy link
Owner

jarvist commented Oct 8, 2018

Required for CI:-

  • Transform 2e integrals from atomic basis to molecular orbitals (N^5 process is done naively).
  • Matrix elements between Slater determinants. Either via Slater-Condon rules (see Szabo and Ostlund), or the full Slater-Condon-Harris rules
  • Solve the new secular / matrix equation. (Nb: for any serious calculation, need to exploit sparsity + possibly locality, to avoid the N! scaling)

References:-
c.f. (old) pyquante 'CI.py' - this is a pretty good reference for the singles at least http://pyquante.sourceforge.net/
Chapter 4 in Szabo and Ostlund
Sherrill notes http://vergil.chemistry.gatech.edu/notes/ci.pdf
@jarvist jarvist added the enhancement New feature or request label Oct 8, 2018
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@jarvist jarvist

@mszep mszep

Labels
enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@jarvist @mszep