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Cleaning in ERI
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142
Basis/ERI.ml
142
Basis/ERI.ml
@ -2,20 +2,9 @@
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open Util
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open Constants
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open Bigarray
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let max_ao = 1 lsl 14
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type index_pair = { first : int ; second : int }
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type t = FourIdxStorage.t
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let get_chem = FourIdxStorage.get_chem
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let get_phys = FourIdxStorage.get_phys
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let set_chem = FourIdxStorage.set_chem
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let set_phys = FourIdxStorage.set_phys
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module Am = AngularMomentum
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module As = AtomicShell
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@ -23,6 +12,17 @@ module Asp = AtomicShellPair
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module Bs = Basis
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module Cs = ContractedShell
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module Csp = ContractedShellPair
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module Fis = FourIdxStorage
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let get_chem = Fis.get_chem
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let get_phys = Fis.get_phys
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let set_chem = Fis.set_chem
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let set_phys = Fis.set_phys
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let to_file = Fis.to_file
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(** (00|00)^m : Fundamental electron repulsion integral
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@ -67,49 +67,45 @@ let class_of_contracted_shell_pairs shell_p shell_q =
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let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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let t0 = Unix.gettimeofday () in
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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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let schwartz =
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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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in
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Printf.printf "%d shell pairs computed in %f seconds\n"
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(List.length schwartz) (Unix.gettimeofday () -. t0);
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schwartz
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let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
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let to_powers x =
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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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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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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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@ -120,36 +116,29 @@ let of_basis basis =
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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(*TODO
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and atomic_shells = Bs.atomic_shells basis
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*)
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in
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(* Pre-compute all shell pairs *)
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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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(* Pre-compute diagonal integrals for Schwartz *)
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let schwartz =
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filter_contracted_shell_pairs shell_pairs
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in
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(* 4D data initialization *)
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let eri_array =
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FourIdxStorage.create ~size:n `Dense
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(*
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FourIdxStorage.create ~size:n `Sparse
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*)
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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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(* Compute ERIs *)
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let t0 = Unix.gettimeofday () in
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let inn = ref 0 and out = ref 0 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:integrals_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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@ -171,29 +160,20 @@ let of_basis basis =
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Csp.shell_pairs shell_q
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in
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let swap =
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Array.length sp > Array.length sq
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in
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(* Compute all the integrals of the class *)
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let f p q =
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let cls = class_of_contracted_shell_pairs p q in
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store_class ~cutoff:integrals_cutoff eri_array cls p q
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in
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if swap then
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if Array.length sp > Array.length sq then
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f shell_q shell_p
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else
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f shell_p shell_q
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) schwartz
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) shell_pairs
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with Exit -> ()
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) schwartz;
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Printf.printf "In: %d Out:%d\n" !inn !out ;
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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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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file = FourIdxStorage.to_file
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