diff --git a/Basis/F12.ml b/Basis/F12.ml index cc689cd..26a2fb6 100644 --- a/Basis/F12.ml +++ b/Basis/F12.ml @@ -21,7 +21,7 @@ type gaussian_geminal = coef_g : *) (** Exponent of the geminal *) -let expo_s = 0.6 +let expo_s = 1.0 (** Slater geminal *) diff --git a/CI/F12CI.ml b/CI/F12CI.ml index 1e8bdfc..b542be0 100644 --- a/CI/F12CI.ml +++ b/CI/F12CI.ml @@ -86,7 +86,7 @@ let is_internal det_space = Z.logand aux_mask beta = Z.zero -let dressing_vector gamma aux_basis f12_amplitudes ci = +let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci = (* let i_o1_alfa = h_ij aux_basis in @@ -113,7 +113,7 @@ let dressing_vector gamma aux_basis f12_amplitudes ci = *) let out_dets = - DeterminantSpace.fci_of_mo_basis ~frozen_core:false aux_basis + DeterminantSpace.fci_of_mo_basis ~frozen_core aux_basis |> DeterminantSpace.determinants_array |> Array.to_list |> List.filter (fun i -> not (is_internal ci.CI.det_space i)) @@ -189,7 +189,7 @@ let dressing_vector gamma aux_basis f12_amplitudes ci = let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () = - let gamma = 1.0 in + let gamma = 0.5 in let mo_num = MOBasis.size mo_basis in @@ -261,7 +261,7 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen let rec iteration ?(state=1) psi = let delta = - dressing_vector gamma aux_basis (f12_amplitudes psi) ci + dressing_vector gamma ~frozen_core aux_basis (f12_amplitudes psi) ci in let f = 1.0 /. psi.{1,1} in