diff --git a/CI/F12CI.ml b/CI/F12CI.ml index c41442a..e179463 100644 --- a/CI/F12CI.ml +++ b/CI/F12CI.ml @@ -58,7 +58,14 @@ let f_ij mo_basis ki kj = |> List.hd let hf_ij mo_basis ki kj = + (* [ h_ij mo_basis ki kj ; f_ij mo_basis ki kj ] + *) + let integrals = + List.map (fun f -> f mo_basis) + [ CI.h_integrals ; f12_integrals ] + in + CIMatrixElement.make integrals ki kj let is_a_double det_space =