search

jjgoings / McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
BSD 3-Clause "New" or "Revised" License
78 stars 17 forks source link

Add FCI implementation #13

Closed jjgoings closed 3 years ago

jjgoings commented 3 years ago

Implementing naive FCI. Determinant BitStrings are spin-mixed (GHF-style) and the aim is to be easy to modify in the future for selected CI methods, where we lose a lot of the Hamiltonian structure. Therefore, the evaluations are for arbitrary determinant matrix elements.