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QCaml/gaussian_integrals/lib/two_electron_integrals.ml

157 lines
3.9 KiB
OCaml

(** Two electron integrals
*)
open Common
open Linear_algebra
open Gaussian
open Operators
open Constants
let cutoff = integrals_cutoff
module Bs = Basis
module Cs = Contracted_shell
module Csp = Contracted_shell_pair
module Cspc = Contracted_shell_pair_couple
module Fis = Four_idx_storage
module type Two_ei_structure =
sig
val name : string
val class_of_contracted_shell_pair_couple :
?operator:Operator.t -> Cspc.t -> float Zmap.t
end
module Make(T : Two_ei_structure) = struct
include Four_idx_storage
type t = Basis.t Four_idx_storage.t
let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple
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
if abs_float value > cutoff then
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 ?operator 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
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
let ishell = ref max_int in
let t0 = Unix.gettimeofday () in
let f shell_p =
let () =
(*
if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) < !ishell then
*)
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 ?operator cspc
in
store_class ~cutoff eri_array cspc cls
| None -> ()
) shell_pairs;
with Exit -> ()
in
(*
List.rev shell_pairs
*)
shell_pairs
(*
|> Parallel.list_iter f ;
*)
|> List.iter f;
Printf.printf "Computed %s Integrals in parallel in %f seconds\n%!"
T.name (Unix.gettimeofday () -. t0);
eri_array
end