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CAS+EN OK for 1 det
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CI/CI.ml
58
CI/CI.ml
@ -442,8 +442,32 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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*)
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*)
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let symmetric = i_o1_alfa == alfa_o2_i in
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let is_internal alfa =
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let rec aux = function
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| -1 -> false
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| j -> if (Determinant.degree (fst psi0.(j)) alfa = 0) then true
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else aux (j-1)
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in
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aux (Array.length psi0 - 1)
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in
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let det_contribution i =
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let det_contribution i =
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let already_generated alfa =
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if is_internal alfa then
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true
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else
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let rec aux = function
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| -1 -> false
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| j -> if (Determinant.degree (fst psi0.(j)) alfa <= 2) then true
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else aux (j-1)
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in
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aux (i-1)
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in
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let psi_filtered_idx =
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let psi_filtered_idx =
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let rec aux accu = function
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let rec aux accu = function
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| j when j < i -> List.rev accu
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| j when j < i -> List.rev accu
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@ -458,8 +482,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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List.map (fun i -> psi0.(i)) psi_filtered_idx
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List.map (fun i -> psi0.(i)) psi_filtered_idx
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in
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in
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let symmetric = i_o1_alfa == alfa_o2_i in
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let psi_h_alfa alfa =
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let psi_h_alfa alfa =
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List.fold_left (fun accu (det, coef) ->
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List.fold_left (fun accu (det, coef) ->
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accu +. coef *. (i_o1_alfa det alfa)) 0. psi_filtered
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accu +. coef *. (i_o1_alfa det alfa)) 0. psi_filtered
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@ -481,25 +503,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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(psi_h_alfa alfa) *. (alfa_h_psi alfa)
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(psi_h_alfa alfa) *. (alfa_h_psi alfa)
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in
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in
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let is_internal alfa =
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let rec aux = function
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| -1 -> false
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| j -> Determinant.degree (fst psi0.(j)) alfa = 0 || aux (j-1)
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in
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aux (Array.length psi0 - 1)
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in
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let already_generated alfa =
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if is_internal alfa then
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true
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else
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let rec aux = function
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| -1 -> false
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| j -> Determinant.degree (fst psi0.(j)) alfa <= 2 || aux (j-1)
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in
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aux (i-1)
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in
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let det_i = fst psi0.(i) in
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let det_i = fst psi0.(i) in
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let w_alfa = w_alfa det_i in
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let w_alfa = w_alfa det_i in
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@ -584,7 +587,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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same_spin +. opposite_spin
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same_spin +. opposite_spin
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in
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in
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Array.mapi (fun i (_,c_i) -> c_i *. det_contribution i) psi0
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Array.mapi (fun i (_,c_i) -> det_contribution i) psi0
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|> Array.fold_left (+.) 0.
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|> Array.fold_left (+.) 0.
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@ -627,3 +630,14 @@ let pt2_mp ci =
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second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
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second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
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let variance ci =
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let mo_basis = Ds.mo_basis ci.det_space in
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let i_o1_alfa = h_ij mo_basis in
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let w_alfa _ _ = 1. in
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second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
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@ -72,8 +72,14 @@ let () =
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let ci = CI.make space in
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let ci = CI.make space in
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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Format.fprintf ppf "CAS-CI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
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let pt2 = CI.pt2_mp ci in
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Format.fprintf ppf "CAS-MP2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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let pt2 = CI.pt2_en ci in
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let pt2 = CI.pt2_en ci in
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Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2)
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Format.fprintf ppf "CAS-EN2 energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s +. pt2);
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let variance = CI.variance ci in
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Format.fprintf ppf "CAS variance : %20.16f@." variance
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(*
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(*
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let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
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let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
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Util.list_range 1 (DeterminantSpace.size space)
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Util.list_range 1 (DeterminantSpace.size space)
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