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https://gitlab.com/scemama/QCaml.git
synced 2024-10-30 10:48:12 +01:00
map optimizations
This commit is contained in:
parent
9660eed87f
commit
ffcccba188
@ -72,24 +72,34 @@ let test_case name t =
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let check_matrix title a r =
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let a = Mat.to_array a in
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Array.iteri (fun i x ->
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let message =
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Printf.sprintf "%s line %d" title i
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in
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Alcotest.(check (array (float 1.e-10))) message a.(i) x
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) (Mat.to_array r)
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Mat.to_array r
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|> Array.iteri (fun i x ->
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let message =
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Printf.sprintf "%s line %d" title i
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in
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Alcotest.(check (array (float 1.e-10))) message a.(i) x
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)
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in
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let check_eri title a r =
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let f { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
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(i_r1, (j_r2, (k_r1, (l_r2, value))))
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in
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let a = ERI.to_list a |> List.map f
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and r = ERI.to_list r |> List.map f
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in
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let a = ERI.to_list a |> List.rev_map f |> List.rev in
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let r = ERI.to_list r |> List.rev_map f |> List.rev in
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Printf.eprintf "test \n%!";
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Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-12))))))) "ERI" a r
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in
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let check_eri_lr title a r =
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let f { ERI_lr.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } =
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(i_r1, (j_r2, (k_r1, (l_r2, value))))
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in
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let a = ERI_lr.to_list a |> List.rev_map f |> List.rev in
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let r = ERI_lr.to_list r |> List.rev_map f |> List.rev in
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Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-12))))))) "ERI_lr" a r
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in
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let test_overlap () =
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let reference =
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sym_matrix_of_file ("test_files/"^name^"_overlap.ref")
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@ -133,13 +143,13 @@ let test_case name t =
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let test_ee_lr_ints () =
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let reference =
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ERI.of_file ("test_files/"^name^"_eri_lr.ref") ~sparsity:`Dense
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ERI_lr.of_file ("test_files/"^name^"_eri_lr.ref") ~sparsity:`Dense
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~size:(Basis.size t.basis)
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in
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let ee_ints =
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Lazy.force t.ee_ints
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let ee_lr_ints =
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Lazy.force t.ee_lr_ints
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in
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check_eri "ee_lr_ints" ee_ints reference
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check_eri_lr "ee_lr_ints" ee_lr_ints reference
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in
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[
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@ -26,7 +26,7 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b =
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in
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let contracted_shell_pairs =
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List.map (fun s_a ->
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List.concat_map (fun s_a ->
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List.map (fun s_b ->
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if Cs.index s_b <= Cs.index s_a then
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Csp.make ~cutoff s_a s_b
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@ -34,7 +34,6 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b =
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None
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) l_b
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) l_a
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|> List.concat
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|> list_some
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in
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match contracted_shell_pairs with
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@ -28,12 +28,11 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
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and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
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in
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let contracted_shell_pair_couples =
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List.map (fun ap_ab ->
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List.concat_map (fun ap_ab ->
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List.map (fun ap_cd ->
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ContractedShellPairCouple.make ~cutoff ap_ab ap_cd
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) (Asp.contracted_shell_pairs atomic_shell_pair_q)
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) (Asp.contracted_shell_pairs atomic_shell_pair_p)
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|> List.concat
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|> list_some
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in
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match contracted_shell_pair_couples with
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@ -29,14 +29,13 @@ let make ?(cutoff=Constants.epsilon) shell_pair_p shell_pair_q =
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in
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let cutoff = 1.e-3 *. cutoff in
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let coefs_and_shell_pair_couples =
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List.map (fun (c_ab, sp_ab) ->
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List.concat_map (fun (c_ab, sp_ab) ->
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List.map (fun (c_cd, sp_cd) ->
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let coef_prod = c_ab *. c_cd in
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if abs_float coef_prod < cutoff then None
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else Some (coef_prod, Pspc.make sp_ab sp_cd)
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) (Csp.coefs_and_shell_pairs shell_pair_q)
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) (Csp.coefs_and_shell_pairs shell_pair_p)
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|> List.concat
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|> list_some
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in
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match coefs_and_shell_pair_couples with
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@ -24,7 +24,7 @@ module Make(T : TwoEI_structure) = struct
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let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple
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let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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List.map (fun pair ->
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List.rev_map (fun pair ->
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match Cspc.make ~cutoff pair pair with
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| Some cspc ->
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let cls = class_of_contracted_shell_pair_couple cspc in
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@ -33,20 +33,20 @@ module Make(T : TwoEI_structure) = struct
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| None -> (pair, -1.)
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) shell_pairs
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|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
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|> List.map fst
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|> List.rev_map fst
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(* TODO
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let filter_contracted_shell_pair_couples
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?(cutoff=integrals_cutoff) shell_pair_couples =
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List.map (fun pair ->
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List.rev_map (fun pair ->
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let cls =
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class_of_contracted_shell_pairs pair pair
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in
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(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
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) shell_pairs
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|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
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|> List.map fst
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|> List.rev_map fst
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*)
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39
CI/CI.ml
39
CI/CI.ml
@ -97,10 +97,12 @@ let create_matrix_arbitrary f det_space =
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in
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let singles =
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List.filter (fun (i,d,det_j) -> d < 2) doubles
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|> List.map (fun (i,_,det_j) -> (i,det_j))
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|> List.rev_map (fun (i,_,det_j) -> (i,det_j))
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|> List.rev
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in
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles
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|> List.rev
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in
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(singles, doubles)
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) det_beta
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@ -262,10 +264,12 @@ let create_matrix_spin ?(nmax=2) f det_space =
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in
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let singles =
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List.filter (fun (i,d,det_j) -> d < 2) doubles
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|> List.map (fun (i,_,det_j) -> (i,det_j))
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|> List.rev_map (fun (i,_,det_j) -> (i,det_j))
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|> List.rev
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in
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles
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|> List.rev
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in
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(singles, doubles, triples)
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) b
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@ -292,13 +296,16 @@ let create_matrix_spin ?(nmax=2) f det_space =
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in
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let triples =
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List.map (fun (i,_,det_j) -> (i,det_j)) triples
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List.rev_map (fun (i,_,det_j) -> (i,det_j)) triples
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|> List.rev
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in
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let doubles =
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List.map (fun (i,_,det_j) -> (i,det_j)) doubles
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List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles
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|> List.rev
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in
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let singles =
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List.map (fun (i,_,det_j) -> (i,det_j)) singles
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List.rev_map (fun (i,_,det_j) -> (i,det_j)) singles
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|> List.rev
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in
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(singles, doubles, triples)
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) b
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@ -769,7 +776,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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in
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let psi_filtered =
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List.map (fun i -> psi0.(i)) psi_filtered_idx
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List.rev_map (fun i -> psi0.(i)) psi_filtered_idx
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|> List.rev
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in
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let psi_h_alfa alfa =
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@ -896,39 +904,34 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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Ds.determinants_array det_space
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|> Array.to_list
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|> List.map (fun det_i ->
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|> List.concat_map (fun det_i ->
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[ Spin.Alfa ; Spin.Beta ]
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|> List.map (fun spin ->
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List.map (fun particle ->
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|> List.concat_map (fun spin ->
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List.concat_map (fun particle ->
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List.map (fun hole ->
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[ [ Determinant.single_excitation spin hole particle det_i ] ;
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List.map (fun particle' ->
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List.concat_map (fun particle' ->
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List.map (fun hole' ->
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Determinant.double_excitation
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spin hole particle
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spin hole' particle' det_i
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) list_holes
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) list_particles
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|> List.concat
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;
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List.map (fun particle' ->
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List.concat_map (fun particle' ->
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List.map (fun hole' ->
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Determinant.double_excitation
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spin hole particle
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(Spin.other spin) hole' particle' det_i
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) list_holes
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) list_particles
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|> List.concat
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]
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|> List.concat
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) list_holes
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) list_particles
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|> List.concat
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)
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|> List.concat
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)
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|> List.concat
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|> List.concat
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|> List.filter (fun alfa -> not (Determinant.is_none alfa))
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|> List.sort_uniq compare
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in
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@ -323,10 +323,11 @@ let fci_f12_of_mo_basis mo_basis ~frozen_core mo_num =
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in
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{ r with mo_class =
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MOClass.to_list r.mo_class
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|> List.map (fun i ->
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|> List.rev_map (fun i ->
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match i with
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| MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i
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| i -> i)
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|> List.rev
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|> MOClass.of_list }
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@ -339,10 +340,11 @@ let cas_f12_of_mo_basis mo_basis ~frozen_core n m mo_num =
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in
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{ r with mo_class =
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MOClass.to_list r.mo_class
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|> List.map (fun i ->
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|> List.rev_map (fun i ->
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match i with
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| MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i
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| i -> i)
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|> List.rev
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|> MOClass.of_list
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}
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@ -76,7 +76,7 @@ let multiple_of_spindet t t' =
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else
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Phase.Neg
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in
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(phase, List.map2 (fun hole particle -> (hole, particle)) holes (List.rev particles) )
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(phase, List.rev @@ List.rev_map2 (fun hole particle -> (hole, particle)) holes (List.rev particles) )
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let double_of_spindet t t' =
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@ -99,8 +99,8 @@ let multiple_of_det t t' =
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in
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let phase = Phase.add pa pb in
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Multiple (phase, List.concat [
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List.map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Alfa }) a ;
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List.map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Beta }) b ])
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List.rev @@ List.rev_map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Alfa }) a ;
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List.rev @@ List.rev_map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Beta }) b ])
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let double_of_det t t' =
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@ -93,7 +93,8 @@ let holes_particles_of t t' =
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let holes = Bitstring.logand (bitstring t) x |> Bitstring.to_list
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and particles = Bitstring.logand (bitstring t') x |> Bitstring.to_list
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in
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List.map2 (fun h p -> (h,p)) holes particles
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List.rev_map2 (fun h p -> (h,p)) holes particles
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|> List.rev
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let set_phase p = function
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@ -30,8 +30,8 @@ let fci_of_mo_basis ~frozen_core mo_basis elec_num =
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let spin_determinants =
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Bitstring.permtutations elec_num mo_num
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|> List.filter (fun b -> Bitstring.logand neg_active_mask b = occ_mask)
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|> List.map (fun b -> Spindeterminant.of_bitstring b)
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|> Array.of_list
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|> Array.map (fun b -> Spindeterminant.of_bitstring b)
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in
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{ elec_num ; mo_basis ; mo_class ; spin_determinants }
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@ -54,8 +54,8 @@ let cas_of_mo_basis mo_basis ~frozen_core elec_num n m =
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let spin_determinants =
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Bitstring.permtutations elec_num mo_num
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|> List.filter (fun b -> Bitstring.logand neg_active_mask b = occ_mask)
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|> List.map (fun b -> Spindeterminant.of_bitstring b)
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|> Array.of_list
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|> Array.map (fun b -> Spindeterminant.of_bitstring b)
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in
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{ elec_num ; mo_basis ; mo_class ; spin_determinants }
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@ -67,10 +67,11 @@ let array_4_init d1 d2 d3 d4 fx =
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SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4 |]
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in
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Util.list_range 1 d4
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|> List.map (fun l ->
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|> List.rev_map (fun l ->
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Util.list_range 1 d3
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|> List.map (fun k -> (k,l)) )
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|> List.rev_map (fun k -> (k,l)) )
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|> List.concat
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|> List.rev
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|> Stream.of_list
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|> Farm.run ~f ~ordered:false
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|> Stream.iter (fun (k,l,x) ->
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@ -133,10 +134,11 @@ let array_5_init d1 d2 d3 d4 d5 fx =
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SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4;d5 |]
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in
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Util.list_range 1 d5
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|> List.map (fun m ->
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|> List.rev_map (fun m ->
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Util.list_range 1 d4
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|> List.map (fun l -> (l,m)) )
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|> List.rev_map (fun l -> (l,m)) )
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|> List.concat
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|> List.rev
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|> Stream.of_list
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|> Farm.run ~f ~ordered:false
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|> Stream.iter (fun (l,m,x) ->
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|
@ -34,51 +34,45 @@ let to_list t = t
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let core_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Core i -> Some i
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| _ -> None) t
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|> Util.list_some
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let inactive_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Inactive i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let active_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Active i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let virtual_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Virtual i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let deleted_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Deleted i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let auxiliary_mos t =
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List.map (fun x ->
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List.filter_map (fun x ->
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match x with
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| Auxiliary i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let mo_class_array t =
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|
@ -107,19 +107,19 @@ let zkey_array a =
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begin
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match a with
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| Singlet l1 ->
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List.map (fun x -> Zkey.of_powers_three x) (keys_1d @@ to_int l1)
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List.rev_map (fun x -> Zkey.of_powers_three x) (keys_1d @@ to_int l1)
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| Doublet (l1, l2) ->
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List.map (fun a ->
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List.map (fun b -> Zkey.of_powers_six a b) (keys_1d @@ to_int l2)
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List.rev_map (fun a ->
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List.rev_map (fun b -> Zkey.of_powers_six a b) (keys_1d @@ to_int l2)
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) (keys_1d @@ to_int l1)
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|> List.concat
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| Triplet (l1, l2, l3) ->
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List.map (fun a ->
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List.map (fun b ->
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List.map (fun c ->
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List.rev_map (fun a ->
|
||||
List.rev_map (fun b ->
|
||||
List.rev_map (fun c ->
|
||||
Zkey.of_powers_nine a b c) (keys_1d @@ to_int l3)
|
||||
) (keys_1d @@ to_int l2)
|
||||
|> List.concat
|
||||
@ -128,10 +128,10 @@ let zkey_array a =
|
||||
|
||||
| Quartet (l1, l2, l3, l4) ->
|
||||
|
||||
List.map (fun a ->
|
||||
List.map (fun b ->
|
||||
List.map (fun c ->
|
||||
List.map (fun d ->
|
||||
List.rev_map (fun a ->
|
||||
List.rev_map (fun b ->
|
||||
List.rev_map (fun c ->
|
||||
List.rev_map (fun d ->
|
||||
Zkey.of_powers_twelve a b c d) (keys_1d @@ to_int l4)
|
||||
) (keys_1d @@ to_int l3)
|
||||
|> List.concat
|
||||
@ -140,6 +140,7 @@ let zkey_array a =
|
||||
) (keys_1d @@ to_int l1)
|
||||
|> List.concat
|
||||
end
|
||||
|> List.rev
|
||||
|> Array.of_list
|
||||
in
|
||||
Hashtbl.add zkey_array_memo a result;
|
||||
|
@ -117,7 +117,7 @@ let make
|
||||
in
|
||||
|
||||
|
||||
let residual_norms = List.map nrm2 u_proposed in
|
||||
let residual_norms = List.rev @@ List.rev_map nrm2 u_proposed in
|
||||
let residual_norm =
|
||||
List.fold_left (fun accu i -> accu +. i *. i) 0. residual_norms
|
||||
|> sqrt
|
||||
|
@ -80,11 +80,12 @@ let sparse_of_computed ?(threshold=epsilon) = function
|
||||
| Computed {m ; n ; f} ->
|
||||
Sparse { m ; n ; v=Array.init n (fun j ->
|
||||
Util.list_range 1 m
|
||||
|> List.map (fun i ->
|
||||
|> List.rev_map (fun i ->
|
||||
let x = f i (j+1) in
|
||||
if abs_float x > threshold then Some (i, x)
|
||||
else None)
|
||||
|> Util.list_some
|
||||
|> List.rev
|
||||
|> Vector.sparse_of_assoc_list m
|
||||
) }
|
||||
| _ -> invalid_arg "Expected a computed matrix"
|
||||
@ -176,7 +177,7 @@ let outer_product ?(threshold=epsilon) v1 v2 =
|
||||
in
|
||||
let v =
|
||||
Array.init (Vector.dim v2) (fun j ->
|
||||
List.map (fun (i, x) ->
|
||||
List.rev_map (fun (i, x) ->
|
||||
let z = x *. v'.{j+1} in
|
||||
if abs_float z < threshold then
|
||||
None
|
||||
@ -184,6 +185,7 @@ let outer_product ?(threshold=epsilon) v1 v2 =
|
||||
Some (i, z)
|
||||
) v
|
||||
|> Util.list_some
|
||||
|> List.rev
|
||||
|> Vector.sparse_of_assoc_list (Vector.dim v1)
|
||||
)
|
||||
in
|
||||
@ -500,22 +502,23 @@ let split_cols nrows = function
|
||||
Mat.to_col_vecs a
|
||||
|> Array.to_list
|
||||
|> Util.list_pack nrows
|
||||
|> List.map (fun l ->
|
||||
|> List.rev_map (fun l ->
|
||||
Dense (Mat.of_col_vecs @@ Array.of_list l) )
|
||||
|> List.rev
|
||||
end
|
||||
| Sparse a ->
|
||||
begin
|
||||
Array.to_list a.v
|
||||
|> Util.list_pack nrows
|
||||
|> List.map Array.of_list
|
||||
|> List.map (fun v -> Sparse { m=a.m ; n= Array.length v ; v })
|
||||
|> List.rev_map Array.of_list
|
||||
|> List.rev_map (fun v -> Sparse { m=a.m ; n= Array.length v ; v })
|
||||
end
|
||||
| Computed a ->
|
||||
begin
|
||||
Util.list_range 0 (a.n-1)
|
||||
|> Util.list_pack nrows
|
||||
|> List.map Array.of_list
|
||||
|> List.map (fun v -> Computed { m=a.m ; n= Array.length v ; f = (fun i j -> a.f i (j+v.(0)) ) })
|
||||
|> List.rev_map Array.of_list
|
||||
|> List.rev_map (fun v -> Computed { m=a.m ; n= Array.length v ; f = (fun i j -> a.f i (j+v.(0)) ) })
|
||||
end
|
||||
|
||||
|
||||
@ -534,7 +537,9 @@ let join_cols l =
|
||||
| [] -> Sparse { m=0 ; n=0 ; v=[| |] }
|
||||
| (Dense a) :: rest -> aux_dense [] ((Dense a) :: rest)
|
||||
| (Sparse a) :: rest -> aux_sparse 0 0 [] ((Sparse a) :: rest)
|
||||
| (Computed a) :: rest -> aux_sparse 0 0 [] (List.map sparse_of_computed ( (Computed a) :: rest ))
|
||||
| (Computed a) :: rest -> aux_sparse 0 0 []
|
||||
(List.rev_map sparse_of_computed ( (Computed a) :: rest )
|
||||
|> List.rev)
|
||||
|
||||
in aux (List.rev l)
|
||||
|
||||
|
@ -244,7 +244,8 @@ let of_some = function
|
||||
|
||||
let list_some l =
|
||||
List.filter (function None -> false | _ -> true) l
|
||||
|> List.map (function Some x -> x | _ -> assert false)
|
||||
|> List.rev_map (function Some x -> x | _ -> assert false)
|
||||
|> List.rev
|
||||
|
||||
|
||||
let list_range first last =
|
||||
|
@ -91,8 +91,8 @@ let sparse_of_vec ?(threshold=epsilon) v =
|
||||
|
||||
let sparse_of_assoc_list n v =
|
||||
Sparse { n ;
|
||||
v = List.map (fun (index, value) -> {index ; value}) v
|
||||
|> Array.of_list
|
||||
v = Array.of_list v
|
||||
|> Array.map (fun (index, value) -> {index ; value})
|
||||
}
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user