mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-07 14:43:41 +01:00
263 lines
8.4 KiB
OCaml
263 lines
8.4 KiB
OCaml
(** Electron-electron repulsion integrals *)
|
|
|
|
open Util
|
|
open Constants
|
|
open Bigarray
|
|
|
|
type t = (float, float32_elt, fortran_layout) Genarray.t
|
|
|
|
(* Input type *)
|
|
type input_data =
|
|
{
|
|
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 when shell pairs are not yet available *)
|
|
let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
|
|
TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d
|
|
|
|
|
|
(** 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 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
|
|
|
|
|
|
(** 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
|
|
|
|
|