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Added functor for Two-electron integrals
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Basis/ERI.ml
349
Basis/ERI.ml
@ -1,336 +1,35 @@
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(** Electron-electron repulsion integrals *)
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(** Electron-electron repulsion integrals *)
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open Util
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open Constants
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open Constants
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open Util
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include FourIdxStorage
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module Zm = struct
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let name = "Electron repulsion integrals"
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module Am = AngularMomentum
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let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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module As = AtomicShell
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assert (expo_pq_inv <> 0.);
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module Asp = AtomicShellPair
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let norm_pq_sq =
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module Bs = Basis
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if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
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module Cs = ContractedShell
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module Csp = ContractedShellPair
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module Cspc = ContractedShellPairCouple
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module Fis = FourIdxStorage
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let cutoff = integrals_cutoff
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(** (00|00)^m : Fundamental electron repulsion integral
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$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
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maxm : Maximum total angular momentum
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expo_pq_inv : $1./p + 1./q$ where $p$ and $q$ are the exponents of
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$\phi_p$ and $\phi_q$
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norm_pq_sq : square of the distance between the centers of $\phi_p$
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and $\phi_q$
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*)
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let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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assert (expo_pq_inv <> 0.);
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let norm_pq_sq =
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if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
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in
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let exp_pq = 1. /. expo_pq_inv in
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let t = norm_pq_sq *. exp_pq in
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let f = two_over_sq_pi *. (sqrt exp_pq) in
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let result = boys_function ~maxm t in
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let rec aux accu k = function
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| 0 -> result.(k) <- result.(k) *. accu
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| l ->
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begin
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result.(k) <- result.(k) *. accu;
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let new_accu = -. accu *. exp_pq in
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aux new_accu (k+1) (l-1)
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end
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in
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aux f 0 maxm;
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result
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let class_of_contracted_shell_pair_couple shell_pair_couple =
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let shell_p = Cspc.shell_pair_p shell_pair_couple
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and shell_q = Cspc.shell_pair_q shell_pair_couple
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in
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if Array.length (Csp.shell_pairs shell_p) + (Array.length (Csp.shell_pairs shell_q)) < 4 then
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TwoElectronRR.contracted_class_shell_pair_couple ~zero_m shell_pair_couple
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else
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TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m shell_p shell_q
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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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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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(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
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(* TODO \sum_k |coef_k * integral_k| *)
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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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(* TODO
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let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_couples =
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List.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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*)
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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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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_serial 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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|> filter_contracted_shell_pairs ~cutoff
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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 t0 = Unix.gettimeofday () in
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let ishell = ref 0 in
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List.iter (fun shell_p ->
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let () =
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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 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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) shell_pairs ;
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Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
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eri_array
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(* Parallel functions *)
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let of_basis_parallel 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 store_class_parallel
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?(cutoff=integrals_cutoff) 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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in
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let exp_pq = 1. /. expo_pq_inv in
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let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
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let t = norm_pq_sq *. exp_pq in
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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let f = two_over_sq_pi *. (sqrt exp_pq) in
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let result = boys_function ~maxm t in
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let rec aux accu k = function
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| 0 -> result.(k) <- result.(k) *. accu
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| l ->
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begin
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result.(k) <- result.(k) *. accu;
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let new_accu = -. accu *. exp_pq in
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aux new_accu (k+1) (l-1)
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end
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in
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in
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aux f 0 maxm;
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result
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let result = ref [] in
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end
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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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result := (i_c, j_c, k_c, l_c, value) :: !result
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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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!result
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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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|> filter_contracted_shell_pairs ~cutoff
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in
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if Parallel.master then
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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 t0 = Unix.gettimeofday () in
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let ishell = ref max_int in
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let input_stream = Stream.of_list (List.rev shell_pairs) in
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let f shell_p =
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let () =
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if Parallel.rank < 2 && 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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let result = ref [] 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 cspc
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in
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result := (store_class_parallel ~cutoff cspc cls) :: !result;
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| None -> ()
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) shell_pairs;
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raise Exit
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with Exit -> List.concat !result |> Array.of_list
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in
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let eri_array =
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if Parallel.master then
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Fis.create ~size:n `Dense
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else
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Fis.create ~size:0 `Dense
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in
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Farm.run ~ordered:false ~f input_stream
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|> Stream.iter (fun l ->
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Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
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set_chem eri_array i_c j_c k_c l_c value) l);
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if Parallel.master then
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Printf.printf "Computed ERIs in parallel in %f seconds\n%!" (Unix.gettimeofday () -. t0);
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Parallel.broadcast (lazy eri_array)
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let of_basis =
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match Parallel.size with
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| 1 -> of_basis_serial
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| _ -> of_basis_parallel
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module M = TwoElectronIntegrals.Make(Zm)
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include M
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@ -1,19 +0,0 @@
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(** Electron repulsion intergals. *)
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include module type of FourIdxStorage
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(*
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val filter_atomic_shell_pairs : ?cutoff:float -> AtomicShellPair.t list -> AtomicShellPair.t list
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(** Uses Schwartz screening on atomic shell pairs. *)
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*)
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val filter_contracted_shell_pairs : ?cutoff:float -> ContractedShellPair.t list -> ContractedShellPair.t list
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(** Uses Schwartz screening on contracted shell pairs. *)
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val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
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(** Computes all the ERI of the class built from a couple of contracted shell pairs. *)
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val of_basis : Basis.t -> t
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(** Compute all ERI's for a given {!Basis.t}. *)
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@ -1,267 +0,0 @@
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(** Electron-electron repulsion integrals *)
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open Util
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open Constants
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open Bigarray
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type t = (float, float32_elt, fortran_layout) Genarray.t
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(* Input type *)
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type input_data =
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|
||||||
{
|
|
||||||
i : int;
|
|
||||||
j : int;
|
|
||||||
shell_pairs : ContractedShellPair.t array array ;
|
|
||||||
schwartz : (float Zmap.t * float) array array;
|
|
||||||
cutoff : float
|
|
||||||
}
|
|
||||||
|
|
||||||
(* Output type *)
|
|
||||||
|
|
||||||
type output_integral = (* <ij|kl> *)
|
|
||||||
{
|
|
||||||
i1 : int ; (* Function i for electron 1 *)
|
|
||||||
j2 : int ; (* Function j for electron 2 *)
|
|
||||||
k1 : int ; (* Function k for electron 1 *)
|
|
||||||
l2 : int ; (* Function l for electron 2 *)
|
|
||||||
swap : bool ; (* If true, Compute (kl|ij) instead of (ij|kl) *)
|
|
||||||
cls : float Zmap.t;
|
|
||||||
}
|
|
||||||
|
|
||||||
type output_data = output_integral list
|
|
||||||
|
|
||||||
|
|
||||||
(** (00|00)^m : Fundamental electron repulsion integral
|
|
||||||
$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
|
|
||||||
|
|
||||||
maxm : Maximum total angular momentum
|
|
||||||
expo_pq_inv : $1./p + 1/q$ where $p$ and $q$ are the exponents of
|
|
||||||
$\phi_p$ and $\phi_q$
|
|
||||||
norm_pq_sq : square of the distance between the centers of $\phi_p$
|
|
||||||
and $\phi_q$
|
|
||||||
*)
|
|
||||||
|
|
||||||
let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
|
|
||||||
let exp_pq = 1. /. expo_pq_inv in
|
|
||||||
let t = norm_pq_sq *. exp_pq in
|
|
||||||
let f = two_over_sq_pi *. (sqrt exp_pq) in
|
|
||||||
let result = boys_function ~maxm t in
|
|
||||||
let rec aux accu k = function
|
|
||||||
| 0 -> result.(k) <- result.(k) *. accu
|
|
||||||
| l ->
|
|
||||||
begin
|
|
||||||
result.(k) <- result.(k) *. accu;
|
|
||||||
let new_accu = -. accu *. exp_pq in
|
|
||||||
aux new_accu (k+1) (l-1)
|
|
||||||
end
|
|
||||||
in
|
|
||||||
aux f 0 maxm;
|
|
||||||
result
|
|
||||||
|
|
||||||
|
|
||||||
(** Compute all the integrals of a contracted class *)
|
|
||||||
let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
|
|
||||||
TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|
||||||
|
|
||||||
(** Compute all the integrals of a contracted class *)
|
|
||||||
let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
|
|
||||||
TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(** Compute all the integrals of an atomic shell pair couple *)
|
|
||||||
let contracted_class_atomic_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
|
|
||||||
TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|
||||||
|
|
||||||
(** Compute all the integrals of a contracted class *)
|
|
||||||
let contracted_class_atomic_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
|
|
||||||
TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(** Creates the input data structure from the basis set. *)
|
|
||||||
let make_input basis =
|
|
||||||
|
|
||||||
let shell = Basis.contracted_shells basis in
|
|
||||||
|
|
||||||
(* Pre-compute all shell pairs *)
|
|
||||||
let shell_pairs =
|
|
||||||
ContractedShellPair.shell_pairs shell
|
|
||||||
in
|
|
||||||
|
|
||||||
(* Pre-compute diagonal integrals for Schwartz screening *)
|
|
||||||
let t0 = Unix.gettimeofday () in
|
|
||||||
|
|
||||||
let schwartz =
|
|
||||||
Array.map (fun pair_array ->
|
|
||||||
Array.map (fun pair ->
|
|
||||||
let cls = contracted_class_shell_pairs pair pair in
|
|
||||||
let m = Zmap.fold (fun _ value accu ->
|
|
||||||
max (abs_float value) accu) cls 0.
|
|
||||||
in (cls, m)
|
|
||||||
) pair_array
|
|
||||||
) shell_pairs
|
|
||||||
in
|
|
||||||
|
|
||||||
(* Count number of significant shell pairs. *)
|
|
||||||
let icount = ref 0 in
|
|
||||||
for i=0 to (Array.length shell) - 1 do
|
|
||||||
print_int (Contracted_shell.index shell.(i)) ; print_newline ();
|
|
||||||
for j=0 to i do
|
|
||||||
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
|
|
||||||
if (schwartz_p_max >= cutoff) then
|
|
||||||
icount := !icount + 1;
|
|
||||||
done;
|
|
||||||
done;
|
|
||||||
Printf.printf "%d shell pairs computed in %f seconds\n" !icount (Unix.gettimeofday () -. t0);
|
|
||||||
|
|
||||||
List.init (Array.length shell) (fun i ->
|
|
||||||
List.init (i+1) (fun j ->
|
|
||||||
{ i ; j ; shell_pairs ; schwartz ; cutoff } ) )
|
|
||||||
|> List.fold_left List.rev_append []
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
exception NullIntegral
|
|
||||||
|
|
||||||
let slave_job { i ; j ; shell_pairs ; schwartz ; cutoff} =
|
|
||||||
|
|
||||||
let shell_p = shell_pairs.(i).(j) in
|
|
||||||
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
|
|
||||||
if schwartz_p_max < cutoff then [] else
|
|
||||||
let schwartz_cutoff = cutoff *. cutoff in
|
|
||||||
let sp = shell_p.ContractedShellPair.shell_pairs in
|
|
||||||
|
|
||||||
let f k l =
|
|
||||||
let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
|
|
||||||
if schwartz_p_max *. schwartz_q_max < schwartz_cutoff then
|
|
||||||
raise NullIntegral;
|
|
||||||
|
|
||||||
let shell_q = shell_pairs.(k).(l) in
|
|
||||||
let sq = shell_q.ContractedShellPair.shell_pairs in
|
|
||||||
|
|
||||||
let swap = Array.length sp > Array.length sq in
|
|
||||||
|
|
||||||
(* Compute all the integrals of the class *)
|
|
||||||
let cls =
|
|
||||||
if swap then
|
|
||||||
if Array.length sp + Array.length sq = 2 then
|
|
||||||
contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
|
|
||||||
else
|
|
||||||
contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
|
|
||||||
else
|
|
||||||
if Array.length sp + Array.length sq = 2 then
|
|
||||||
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
|
|
||||||
else
|
|
||||||
contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
|
|
||||||
in
|
|
||||||
{ i1=i ; j2=k ; k1=j ; l2=l ; swap ; cls }
|
|
||||||
in
|
|
||||||
let rec loop accu k l =
|
|
||||||
match k, l with
|
|
||||||
| -1, -1 -> accu
|
|
||||||
| k, -1 -> loop accu (k-1) (k-1)
|
|
||||||
| k, l ->
|
|
||||||
let new_accu =
|
|
||||||
let _, schwartz_q_max = schwartz.(k).(l) in
|
|
||||||
if schwartz_p_max *. schwartz_q_max > schwartz_cutoff then
|
|
||||||
f k l :: accu
|
|
||||||
else accu
|
|
||||||
in
|
|
||||||
loop new_accu k (l-1)
|
|
||||||
in
|
|
||||||
loop [] i i
|
|
||||||
|
|
||||||
|
|
||||||
let of_basis basis =
|
|
||||||
|
|
||||||
let shell = Basis.contracted_shells basis in
|
|
||||||
|
|
||||||
(* 4D data initialization *)
|
|
||||||
let eri_array =
|
|
||||||
let n = Basis.size basis in
|
|
||||||
Genarray.create Float32 fortran_layout [| n ; n ; n ; n|]
|
|
||||||
in
|
|
||||||
Genarray.fill eri_array 0.;
|
|
||||||
|
|
||||||
(* Compute ERIs *)
|
|
||||||
|
|
||||||
let to_int_tuple x =
|
|
||||||
let open Zkey in
|
|
||||||
match to_int_tuple Kind_3 x with
|
|
||||||
| Three x -> x
|
|
||||||
| _ -> assert false
|
|
||||||
in
|
|
||||||
|
|
||||||
let t0 = Unix.gettimeofday () in
|
|
||||||
let inn = ref 0 in
|
|
||||||
let out = ref 0 in
|
|
||||||
|
|
||||||
make_input basis
|
|
||||||
|> List.map slave_job
|
|
||||||
|> List.iter (fun output_ij ->
|
|
||||||
List.iter (fun { i1=i ; j2=k ; k1=j ; l2=l ; swap ; cls } ->
|
|
||||||
|
|
||||||
Array.iteri (fun i_c powers_i ->
|
|
||||||
let i_c = (Contracted_shell.index shell.(i)) + i_c + 1 in
|
|
||||||
let xi = to_int_tuple powers_i in
|
|
||||||
Array.iteri (fun j_c powers_j ->
|
|
||||||
let j_c = (Contracted_shell.index shell.(j)) + j_c + 1 in
|
|
||||||
let xj = to_int_tuple powers_j in
|
|
||||||
Array.iteri (fun k_c powers_k ->
|
|
||||||
let k_c = (Contracted_shell.index shell.(k)) + k_c + 1 in
|
|
||||||
let xk = to_int_tuple powers_k in
|
|
||||||
Array.iteri (fun l_c powers_l ->
|
|
||||||
let l_c = (Contracted_shell.index shell.(l)) + l_c + 1 in
|
|
||||||
let xl = to_int_tuple powers_l in
|
|
||||||
let key =
|
|
||||||
if swap then
|
|
||||||
Zkey.of_int_tuple (Zkey.Twelve (xk,xl,xi,xj))
|
|
||||||
else
|
|
||||||
Zkey.of_int_tuple (Zkey.Twelve (xi,xj,xk,xl))
|
|
||||||
in
|
|
||||||
let value =
|
|
||||||
Zmap.find cls key
|
|
||||||
in
|
|
||||||
eri_array.{i_c,k_c,j_c,l_c} <- value;
|
|
||||||
eri_array.{j_c,k_c,i_c,l_c} <- value;
|
|
||||||
eri_array.{i_c,l_c,j_c,k_c} <- value;
|
|
||||||
eri_array.{j_c,l_c,i_c,k_c} <- value;
|
|
||||||
eri_array.{k_c,i_c,l_c,j_c} <- value;
|
|
||||||
eri_array.{k_c,j_c,l_c,i_c} <- value;
|
|
||||||
eri_array.{l_c,i_c,k_c,j_c} <- value;
|
|
||||||
eri_array.{l_c,j_c,k_c,i_c} <- value;
|
|
||||||
if (abs_float value > cutoff) then
|
|
||||||
(inn := !inn + 1;
|
|
||||||
)
|
|
||||||
else
|
|
||||||
out := !out + 1;
|
|
||||||
) (Contracted_shell.powers shell.(l))
|
|
||||||
) (Contracted_shell.powers shell.(k))
|
|
||||||
) (Contracted_shell.powers shell.(j))
|
|
||||||
) (Contracted_shell.powers shell.(i));
|
|
||||||
) output_ij
|
|
||||||
);
|
|
||||||
Printf.printf "In: %d Out:%d\n" !inn !out ;
|
|
||||||
Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
|
|
||||||
eri_array
|
|
||||||
|
|
||||||
|
|
||||||
(** Write all integrals to a file with the <ij|kl> convention *)
|
|
||||||
let to_file ~filename eri_array =
|
|
||||||
let oc = open_out filename in
|
|
||||||
(* Print ERIs *)
|
|
||||||
for l_c=1 to (Genarray.nth_dim eri_array 3) do
|
|
||||||
for k_c=1 to l_c do
|
|
||||||
for j_c=1 to l_c do
|
|
||||||
for i_c=1 to k_c do
|
|
||||||
let value = eri_array.{i_c,j_c,k_c,l_c} in
|
|
||||||
if (abs_float value > cutoff) then
|
|
||||||
Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c j_c k_c l_c value;
|
|
||||||
done;
|
|
||||||
done;
|
|
||||||
done;
|
|
||||||
done;
|
|
||||||
close_out oc
|
|
||||||
|
|
||||||
|
|
314
Basis/TwoElectronIntegrals.ml
Normal file
314
Basis/TwoElectronIntegrals.ml
Normal file
@ -0,0 +1,314 @@
|
|||||||
|
(** Two electron integral functor, parameterized by the zero_m function.
|
||||||
|
*)
|
||||||
|
|
||||||
|
open Constants
|
||||||
|
let cutoff = integrals_cutoff
|
||||||
|
|
||||||
|
module Am = AngularMomentum
|
||||||
|
module As = AtomicShell
|
||||||
|
module Asp = AtomicShellPair
|
||||||
|
module Bs = Basis
|
||||||
|
module Cs = ContractedShell
|
||||||
|
module Csp = ContractedShellPair
|
||||||
|
module Cspc = ContractedShellPairCouple
|
||||||
|
module Fis = FourIdxStorage
|
||||||
|
|
||||||
|
|
||||||
|
module type Zero_mType =
|
||||||
|
sig
|
||||||
|
val name : string
|
||||||
|
val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
module Make(Zero_m : Zero_mType) = struct
|
||||||
|
|
||||||
|
include FourIdxStorage
|
||||||
|
|
||||||
|
let zero_m = Zero_m.zero_m
|
||||||
|
|
||||||
|
let class_of_contracted_shell_pair_couple shell_pair_couple =
|
||||||
|
let shell_p = Cspc.shell_pair_p shell_pair_couple
|
||||||
|
and shell_q = Cspc.shell_pair_q shell_pair_couple
|
||||||
|
in
|
||||||
|
if Array.length (Csp.shell_pairs shell_p) +
|
||||||
|
(Array.length (Csp.shell_pairs shell_q)) < 4 then
|
||||||
|
TwoElectronRR.contracted_class_shell_pair_couple
|
||||||
|
~zero_m shell_pair_couple
|
||||||
|
else
|
||||||
|
TwoElectronRRVectorized.contracted_class_shell_pairs
|
||||||
|
~zero_m shell_p shell_q
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
|
||||||
|
List.map (fun pair ->
|
||||||
|
match Cspc.make ~cutoff pair pair with
|
||||||
|
| Some cspc ->
|
||||||
|
let cls = class_of_contracted_shell_pair_couple cspc in
|
||||||
|
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
|
||||||
|
(* TODO \sum_k |coef_k * integral_k| *)
|
||||||
|
| None -> (pair, -1.)
|
||||||
|
) shell_pairs
|
||||||
|
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|
||||||
|
|> List.map fst
|
||||||
|
|
||||||
|
|
||||||
|
(* TODO
|
||||||
|
let filter_contracted_shell_pair_couples
|
||||||
|
?(cutoff=integrals_cutoff) shell_pair_couples =
|
||||||
|
List.map (fun pair ->
|
||||||
|
let cls =
|
||||||
|
class_of_contracted_shell_pairs pair pair
|
||||||
|
in
|
||||||
|
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
|
||||||
|
) shell_pairs
|
||||||
|
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|
||||||
|
|> List.map fst
|
||||||
|
|
||||||
|
*)
|
||||||
|
|
||||||
|
|
||||||
|
let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
|
||||||
|
let to_powers x =
|
||||||
|
let open Zkey in
|
||||||
|
match to_powers x with
|
||||||
|
| Three x -> x
|
||||||
|
| _ -> assert false
|
||||||
|
in
|
||||||
|
|
||||||
|
let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
|
||||||
|
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
|
||||||
|
in
|
||||||
|
|
||||||
|
Array.iteri (fun i_c powers_i ->
|
||||||
|
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
|
||||||
|
let xi = to_powers powers_i in
|
||||||
|
Array.iteri (fun j_c powers_j ->
|
||||||
|
let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
|
||||||
|
let xj = to_powers powers_j in
|
||||||
|
Array.iteri (fun k_c powers_k ->
|
||||||
|
let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
|
||||||
|
let xk = to_powers powers_k in
|
||||||
|
Array.iteri (fun l_c powers_l ->
|
||||||
|
let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
|
||||||
|
let xl = to_powers powers_l in
|
||||||
|
let key = Zkey.of_powers_twelve xi xj xk xl in
|
||||||
|
let value = Zmap.find cls key in
|
||||||
|
set_chem data i_c j_c k_c l_c value
|
||||||
|
) (Cs.zkey_array (Csp.shell_b shell_q))
|
||||||
|
) (Cs.zkey_array (Csp.shell_a shell_q))
|
||||||
|
) (Cs.zkey_array (Csp.shell_b shell_p))
|
||||||
|
) (Cs.zkey_array (Csp.shell_a shell_p))
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let of_basis_serial basis =
|
||||||
|
|
||||||
|
let n = Bs.size basis
|
||||||
|
and shell = Bs.contracted_shells basis
|
||||||
|
in
|
||||||
|
|
||||||
|
let eri_array =
|
||||||
|
Fis.create ~size:n `Dense
|
||||||
|
(*
|
||||||
|
Fis.create ~size:n `Sparse
|
||||||
|
*)
|
||||||
|
in
|
||||||
|
|
||||||
|
let t0 = Unix.gettimeofday () in
|
||||||
|
|
||||||
|
let shell_pairs =
|
||||||
|
Csp.of_contracted_shell_array shell
|
||||||
|
|> filter_contracted_shell_pairs ~cutoff
|
||||||
|
in
|
||||||
|
|
||||||
|
Printf.printf "%d significant shell pairs computed in %f seconds\n"
|
||||||
|
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
|
||||||
|
|
||||||
|
|
||||||
|
let t0 = Unix.gettimeofday () in
|
||||||
|
let ishell = ref 0 in
|
||||||
|
|
||||||
|
List.iter (fun shell_p ->
|
||||||
|
let () =
|
||||||
|
if (Cs.index (Csp.shell_a shell_p) > !ishell) then
|
||||||
|
(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
|
||||||
|
in
|
||||||
|
|
||||||
|
let sp =
|
||||||
|
Csp.shell_pairs shell_p
|
||||||
|
in
|
||||||
|
|
||||||
|
try
|
||||||
|
List.iter (fun shell_q ->
|
||||||
|
let () =
|
||||||
|
if Cs.index (Csp.shell_a shell_q) >
|
||||||
|
Cs.index (Csp.shell_a shell_p) then
|
||||||
|
raise Exit
|
||||||
|
in
|
||||||
|
let sq = Csp.shell_pairs shell_q in
|
||||||
|
let cspc =
|
||||||
|
if Array.length sp < Array.length sq then
|
||||||
|
Cspc.make ~cutoff shell_p shell_q
|
||||||
|
else
|
||||||
|
Cspc.make ~cutoff shell_q shell_p
|
||||||
|
in
|
||||||
|
|
||||||
|
match cspc with
|
||||||
|
| Some cspc ->
|
||||||
|
let cls =
|
||||||
|
class_of_contracted_shell_pair_couple cspc
|
||||||
|
in
|
||||||
|
store_class ~cutoff eri_array cspc cls
|
||||||
|
| None -> ()
|
||||||
|
) shell_pairs
|
||||||
|
with Exit -> ()
|
||||||
|
) shell_pairs ;
|
||||||
|
Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
|
||||||
|
eri_array
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
(* Parallel functions *)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let of_basis_parallel basis =
|
||||||
|
|
||||||
|
let n = Bs.size basis
|
||||||
|
and shell = Bs.contracted_shells basis
|
||||||
|
in
|
||||||
|
|
||||||
|
let store_class_parallel
|
||||||
|
?(cutoff=integrals_cutoff) contracted_shell_pair_couple cls =
|
||||||
|
let to_powers x =
|
||||||
|
let open Zkey in
|
||||||
|
match to_powers x with
|
||||||
|
| Three x -> x
|
||||||
|
| _ -> assert false
|
||||||
|
in
|
||||||
|
|
||||||
|
let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
|
||||||
|
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
|
||||||
|
in
|
||||||
|
|
||||||
|
let result = ref [] in
|
||||||
|
Array.iteri (fun i_c powers_i ->
|
||||||
|
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
|
||||||
|
let xi = to_powers powers_i in
|
||||||
|
Array.iteri (fun j_c powers_j ->
|
||||||
|
let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
|
||||||
|
let xj = to_powers powers_j in
|
||||||
|
Array.iteri (fun k_c powers_k ->
|
||||||
|
let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
|
||||||
|
let xk = to_powers powers_k in
|
||||||
|
Array.iteri (fun l_c powers_l ->
|
||||||
|
let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
|
||||||
|
let xl = to_powers powers_l in
|
||||||
|
let key = Zkey.of_powers_twelve xi xj xk xl in
|
||||||
|
let value = Zmap.find cls key in
|
||||||
|
result := (i_c, j_c, k_c, l_c, value) :: !result
|
||||||
|
) (Cs.zkey_array (Csp.shell_b shell_q))
|
||||||
|
) (Cs.zkey_array (Csp.shell_a shell_q))
|
||||||
|
) (Cs.zkey_array (Csp.shell_b shell_p))
|
||||||
|
) (Cs.zkey_array (Csp.shell_a shell_p));
|
||||||
|
!result
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let t0 = Unix.gettimeofday () in
|
||||||
|
|
||||||
|
let shell_pairs =
|
||||||
|
Csp.of_contracted_shell_array shell
|
||||||
|
|> filter_contracted_shell_pairs ~cutoff
|
||||||
|
in
|
||||||
|
|
||||||
|
if Parallel.master then
|
||||||
|
Printf.printf "%d significant shell pairs computed in %f seconds\n"
|
||||||
|
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
|
||||||
|
|
||||||
|
|
||||||
|
let t0 = Unix.gettimeofday () in
|
||||||
|
let ishell = ref max_int in
|
||||||
|
|
||||||
|
let input_stream = Stream.of_list (List.rev shell_pairs) in
|
||||||
|
|
||||||
|
let f shell_p =
|
||||||
|
let () =
|
||||||
|
if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) < !ishell then
|
||||||
|
(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
|
||||||
|
in
|
||||||
|
|
||||||
|
let sp =
|
||||||
|
Csp.shell_pairs shell_p
|
||||||
|
in
|
||||||
|
|
||||||
|
let result = ref [] in
|
||||||
|
try
|
||||||
|
List.iter (fun shell_q ->
|
||||||
|
let () =
|
||||||
|
if Cs.index (Csp.shell_a shell_q) >
|
||||||
|
Cs.index (Csp.shell_a shell_p) then
|
||||||
|
raise Exit
|
||||||
|
in
|
||||||
|
let sq = Csp.shell_pairs shell_q in
|
||||||
|
let cspc =
|
||||||
|
if Array.length sp < Array.length sq then
|
||||||
|
Cspc.make ~cutoff shell_p shell_q
|
||||||
|
else
|
||||||
|
Cspc.make ~cutoff shell_q shell_p
|
||||||
|
in
|
||||||
|
|
||||||
|
match cspc with
|
||||||
|
| Some cspc ->
|
||||||
|
let cls =
|
||||||
|
class_of_contracted_shell_pair_couple cspc
|
||||||
|
in
|
||||||
|
result := (store_class_parallel ~cutoff cspc cls) :: !result;
|
||||||
|
| None -> ()
|
||||||
|
) shell_pairs;
|
||||||
|
raise Exit
|
||||||
|
with Exit -> List.concat !result |> Array.of_list
|
||||||
|
in
|
||||||
|
|
||||||
|
let eri_array =
|
||||||
|
if Parallel.master then
|
||||||
|
Fis.create ~size:n `Dense
|
||||||
|
else
|
||||||
|
Fis.create ~size:0 `Dense
|
||||||
|
in
|
||||||
|
Farm.run ~ordered:false ~f input_stream
|
||||||
|
|> Stream.iter (fun l ->
|
||||||
|
Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
|
||||||
|
set_chem eri_array i_c j_c k_c l_c value) l);
|
||||||
|
|
||||||
|
if Parallel.master then
|
||||||
|
Printf.printf
|
||||||
|
"Computed %s Integrals in parallel in %f seconds\n%!" Zero_m.name (Unix.gettimeofday () -. t0);
|
||||||
|
Parallel.broadcast (lazy eri_array)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let of_basis =
|
||||||
|
match Parallel.size with
|
||||||
|
| 1 -> of_basis_serial
|
||||||
|
| _ -> of_basis_parallel
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
47
Basis/TwoElectronIntegrals.mli
Normal file
47
Basis/TwoElectronIntegrals.mli
Normal file
@ -0,0 +1,47 @@
|
|||||||
|
(** Two-electron integrals with an arbitrary operator, with a functorial interface
|
||||||
|
parameterized by the fundamental two-electron integrals.
|
||||||
|
|
||||||
|
{% $(00|00)^m = \int \int \phi_p(r1) \hat{O} \phi_q(r2) dr_1 dr_2 $ %} : Fundamental two-electron integral
|
||||||
|
|
||||||
|
*)
|
||||||
|
|
||||||
|
|
||||||
|
module type Zero_mType =
|
||||||
|
sig
|
||||||
|
val name : string
|
||||||
|
(** Name of the kind of integrals, for printing purposes. *)
|
||||||
|
|
||||||
|
val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
|
||||||
|
(** The returned float array contains all the {% $(00|00)^m$ %} values, where
|
||||||
|
[m] is the index of the array.
|
||||||
|
|
||||||
|
- [maxm] : Maximum total angular momentum
|
||||||
|
- [expo_pq_inv] : {% $1/p + 1/q$ %} where {% $p$ %} and {% $q$ %} are the
|
||||||
|
exponents of {% $\phi_p$ %} and {% $\phi_q$ %}
|
||||||
|
- [norm_pq_sq] : square of the distance between the centers of
|
||||||
|
{% $\phi_p$ %} and {% $\phi_q$ %}
|
||||||
|
|
||||||
|
*)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
module Make : functor (Zero_m : Zero_mType) ->
|
||||||
|
sig
|
||||||
|
include module type of FourIdxStorage
|
||||||
|
|
||||||
|
val class_of_contracted_shell_pair_couple :
|
||||||
|
ContractedShellPairCouple.t -> float Zmap.t
|
||||||
|
(** Computes all the ERI of the class built from a couple of
|
||||||
|
contracted shell pairs. *)
|
||||||
|
|
||||||
|
val filter_contracted_shell_pairs :
|
||||||
|
?cutoff:float ->
|
||||||
|
ContractedShellPair.t list -> ContractedShellPair.t list
|
||||||
|
(** Uses Schwartz screening on contracted shell pairs. *)
|
||||||
|
|
||||||
|
val of_basis : Basis.t -> t
|
||||||
|
(** Compute all ERI's for a given {!Basis.t}. *)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
@ -49,7 +49,7 @@ doc: QCaml.odocl
|
|||||||
$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
|
$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
|
||||||
|
|
||||||
clean:
|
clean:
|
||||||
rm QCaml.odocl && $(OCAMLBUILD) -clean
|
rm -f QCaml.odocl && $(OCAMLBUILD) -clean
|
||||||
|
|
||||||
debug: run_integrals.native
|
debug: run_integrals.native
|
||||||
./debug.sh
|
./debug.sh
|
||||||
|
Loading…
Reference in New Issue
Block a user