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CAS+EN OK for 1 det

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This commit is contained in:
Anthony Scemama 2019-03-19 00:10:34 +01:00
parent e7780804bf
commit 963441b434
2 changed files with 43 additions and 23 deletions
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58
CI/CI.ml
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@ -442,8 +442,32 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
*) *)
let symmetric = i_o1_alfa == alfa_o2_i in
let is_internal alfa =
let rec aux = function
| -1 -> false
| j -> if (Determinant.degree (fst psi0.(j)) alfa = 0) then true
else aux (j-1)
in
aux (Array.length psi0 - 1)
in
let det_contribution i = let det_contribution i =
let already_generated alfa =
if is_internal alfa then
true
else
let rec aux = function
| -1 -> false
| j -> if (Determinant.degree (fst psi0.(j)) alfa <= 2) then true
else aux (j-1)
in
aux (i-1)
in
let psi_filtered_idx = let psi_filtered_idx =
let rec aux accu = function let rec aux accu = function
| j when j < i -> List.rev accu | j when j < i -> List.rev accu
@ -458,8 +482,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
List.map (fun i -> psi0.(i)) psi_filtered_idx List.map (fun i -> psi0.(i)) psi_filtered_idx
in in
let symmetric = i_o1_alfa == alfa_o2_i in
let psi_h_alfa alfa = let psi_h_alfa alfa =
List.fold_left (fun accu (det, coef) -> List.fold_left (fun accu (det, coef) ->
accu +. coef *. (i_o1_alfa det alfa)) 0. psi_filtered accu +. coef *. (i_o1_alfa det alfa)) 0. psi_filtered
@ -481,25 +503,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
(psi_h_alfa alfa) *. (alfa_h_psi alfa) (psi_h_alfa alfa) *. (alfa_h_psi alfa)
in in
let is_internal alfa =
let rec aux = function
| -1 -> false
| j -> Determinant.degree (fst psi0.(j)) alfa = 0 || aux (j-1)
in
aux (Array.length psi0 - 1)
in
let already_generated alfa =
if is_internal alfa then
true
else
let rec aux = function
| -1 -> false
| j -> Determinant.degree (fst psi0.(j)) alfa <= 2 || aux (j-1)
in
aux (i-1)
in
let det_i = fst psi0.(i) in let det_i = fst psi0.(i) in
let w_alfa = w_alfa det_i in let w_alfa = w_alfa det_i in
@ -584,7 +587,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
same_spin +. opposite_spin same_spin +. opposite_spin
in in
Array.mapi (fun i (_,c_i) -> c_i *. det_contribution i) psi0 Array.mapi (fun i (_,c_i) -> det_contribution i) psi0
|> Array.fold_left (+.) 0. |> Array.fold_left (+.) 0.
@ -627,3 +630,14 @@ let pt2_mp ci =
second_order_sum ci i_o1_alfa i_o1_alfa w_alfa second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
let variance ci =
let mo_basis = Ds.mo_basis ci.det_space in
let i_o1_alfa = h_ij mo_basis in
let w_alfa _ _ = 1. in
second_order_sum ci i_o1_alfa i_o1_alfa w_alfa

8
run_cas.ml
View File

@ -72,8 +72,14 @@ let () =
let ci = CI.make space in let ci = CI.make space in
Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s); Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
let pt2 = CI.pt2_mp ci in
Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
let pt2 = CI.pt2_en ci in let pt2 = CI.pt2_en ci in
Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2) Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
let variance = CI.variance ci in
Format.fprintf ppf "CAS variance : %20.16f@." variance
(* (*
let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
Util.list_range 1 (DeterminantSpace.size space) Util.list_range 1 (DeterminantSpace.size space)