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157 lines
4.0 KiB
OCaml
157 lines
4.0 KiB
OCaml
(** Two electron integrals
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*)
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open Common
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open Linear_algebra
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open Gaussian_basis
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open Operators
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open Constants
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let cutoff = integrals_cutoff
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module Bs = Basis
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module Cs = Contracted_shell
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module Csp = Contracted_shell_pair
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module Cspc = Contracted_shell_pair_couple
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module Fis = Four_idx_storage
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module type Two_ei_structure =
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sig
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val name : string
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val class_of_contracted_shell_pair_couple :
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?operator:Operator.t -> Cspc.t -> float Zmap.t
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end
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module Make(T : Two_ei_structure) = struct
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include Four_idx_storage
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type t = Basis.t Four_idx_storage.t
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let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple
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let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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| Three x -> x
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| _ -> assert false
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in
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let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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Array.iteri (fun j_c powers_j ->
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let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
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let xj = to_powers powers_j in
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Array.iteri (fun k_c powers_k ->
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let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
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let xk = to_powers powers_k in
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Array.iteri (fun l_c powers_l ->
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let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
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let xl = to_powers powers_l in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let value = Zmap.find cls key in
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if abs_float value > cutoff then
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set_chem data i_c j_c k_c l_c value
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) (Cs.zkey_array (Csp.shell_b shell_p))
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) (Cs.zkey_array (Csp.shell_a shell_p))
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let of_basis ?operator basis =
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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in
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let eri_array =
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Fis.create ~size:n `Dense
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(*
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Fis.create ~size:n `Sparse
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*)
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in
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let t0 = Unix.gettimeofday () in
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let shell_pairs =
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Csp.of_contracted_shell_array shell
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in
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Printf.printf "%d significant shell pairs computed in %f seconds\n"
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(List.length shell_pairs) (Unix.gettimeofday () -. t0);
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let ishell = ref max_int in
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let t0 = Unix.gettimeofday () in
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let f shell_p =
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let () =
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(*
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if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) < !ishell then
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*)
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if Cs.index (Csp.shell_a shell_p) < !ishell then
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(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
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in
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let sp =
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Csp.shell_pairs shell_p
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in
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try
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List.iter (fun shell_q ->
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let () =
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if Cs.index (Csp.shell_a shell_q) >
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Cs.index (Csp.shell_a shell_p) then
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raise Exit
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in
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let sq = Csp.shell_pairs shell_q in
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let cspc =
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if Array.length sp < Array.length sq then
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Cspc.make ~cutoff shell_p shell_q
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else
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Cspc.make ~cutoff shell_q shell_p
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in
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match cspc with
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| Some cspc ->
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let cls =
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class_of_contracted_shell_pair_couple ?operator cspc
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in
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store_class ~cutoff eri_array cspc cls
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| None -> ()
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) shell_pairs;
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with Exit -> ()
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in
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(*
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List.rev shell_pairs
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*)
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shell_pairs
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(*
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|> Parallel.list_iter f ;
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*)
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|> List.iter f;
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Printf.printf "Computed %s Integrals in parallel in %f seconds\n%!"
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T.name (Unix.gettimeofday () -. t0);
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eri_array
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end
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