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QCaml/Basis/F12.ml

405 lines
12 KiB
OCaml

(** Two electron integral functor for operators that are separable among %{ $(x,y,z)$ %}.
It is parameterized by the [zero_m] function.
*)
open Constants
let cutoff = integrals_cutoff
module Bs = Basis
module Cs = ContractedShell
module Csp = ContractedShellPair
module Cspc = ContractedShellPairCouple
module Fis = FourIdxStorage
include FourIdxStorage
type f12_factor =
{
expo_s : float ;
coef_g : float array;
expo_sg : float array;
expo_sg_inv : float array;
}
let make_gaussian_corr_factor expo_s coef_g expo_sg =
let expo_sg_inv =
Array.map (fun x -> 1. /. (x *. expo_s *. expo_s)) expo_sg
in
{
expo_s ; coef_g ; expo_sg ; expo_sg_inv
}
(* -1/expo_s *. exp (-expo_s r) *)
let gaussian_geminal expo_s =
let coef_g =
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
|> Array.map (fun x -> -. x /. expo_s)
and expo_sg =
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
in
make_gaussian_corr_factor expo_s coef_g expo_sg
(* exp (-expo_s r) *)
let simple_gaussian_geminal expo_s =
let coef_g =
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
and expo_sg =
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
in
make_gaussian_corr_factor expo_s coef_g expo_sg
(** r12 * exp ( -expo_s * r) *)
let gaussian_geminal_times_r12 expo_s =
let coef_g =
[| 0.2454 ; 0.2938 ; 0.1815 ; 0.11281 ; 0.07502 ; 0.05280 |]
and expo_sg =
[| 0.1824 ; 0.7118; 2.252 ; 6.474 ; 19.66 ; 77.92 |]
in make_gaussian_corr_factor expo_s coef_g expo_sg
(* exp (-expo_s r) *)
let simple_gaussian_geminal' expo_s =
let coef_g =
[|
-3.4793465193721626604883567779324948787689208984375 ;
-0.00571703486454788484955047422886309504974633455276489257812 ;
4.14878218728681513738365538301877677440643310546875 ;
0.202874298181392742623785352407139725983142852783203125 ;
0.0819187742387294803858566183407674543559551239013671875 ;
0.04225945671351955673644695821167260874062776565551757812 ;
|]
and expo_sg =
[|
0.63172472556807146570889699432882480323314666748046875;
26.3759196683467962429858744144439697265625;
0.63172102793029016876147352377302013337612152099609375;
7.08429025944207335641067402320913970470428466796875;
42.4442841447001910637482069432735443115234375;
391.44036073596890901171718724071979522705078125 ;
|]
in make_gaussian_corr_factor expo_s coef_g expo_sg
let one_over_r =
let coef_g = [|
841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
|]
and expo_sg_inv =
[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
in make_gaussian_corr_factor 1.0 coef_g expo_sg_inv
module Zero_m = struct
let name = "F12"
end
let class_of_contracted_shell_pair_couple f12 shell_pair_couple =
F12RR.contracted_class_shell_pair_couple
f12.expo_sg_inv f12.coef_g shell_pair_couple
let filter_contracted_shell_pairs f12 ?(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 f12 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 basis ?(cutoff=integrals_cutoff) data f12 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 lambda_inv = -. 1. /. f12.expo_s 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
(*
lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
lambda_inv *. value
*)
value
|> set_chem data i_c j_c k_c l_c
) (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 f12 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 f12 ~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 f12 cspc
in
store_class basis ~cutoff eri_array f12 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 f12 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 f12 ~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 f12 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:n `Dense
in
(*
let lambda_inv = -. 1. /. f12.expo_s in
*)
Farm.run ~ordered:false ~f input_stream
|> Stream.iter (fun l ->
Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
(*
lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
lambda_inv *. value
*)
value
|> set_chem eri_array i_c j_c k_c l_c) l);
if Parallel.master then
Printf.printf
"Computed %s Integrals in parallel in %f seconds\n%!" Zero_m.name (Unix.gettimeofday () -. t0);
Fis.broadcast eri_array
let of_basis =
match Parallel.size with
| 1 -> of_basis_serial
| _ -> of_basis_parallel