mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-13 01:23:41 +01:00
426 lines
14 KiB
OCaml
426 lines
14 KiB
OCaml
(** Electron-electron repulsion integrals *)
|
|
|
|
open Util
|
|
open Constants
|
|
open Bigarray
|
|
|
|
type t = (float, float32_elt, fortran_layout) Bigarray.Genarray.t
|
|
|
|
(** (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_a shell_b shell_c shell_d : float Zmap.t =
|
|
TwoElectronRRVectorized.contracted_class ~zero_m shell_a shell_b shell_c shell_d
|
|
*)
|
|
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
|
|
|
|
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
|
|
|
|
|
|
let cutoff2 = cutoff *. cutoff
|
|
(*
|
|
type n_cls = { n : int ; cls : Z.t array }
|
|
*)
|
|
exception NullIntegral
|
|
|
|
(*
|
|
(** Unique index for integral <ij|kl> *)
|
|
let index i j k l =
|
|
let f i k =
|
|
let (p,r) =
|
|
if i <= k then (i,k) else (k,i)
|
|
in p+ (r*r-r)/2
|
|
in
|
|
let p = f i k and q = f j l in
|
|
f p q
|
|
*)
|
|
|
|
|
|
let of_basis basis =
|
|
let to_int_tuple x =
|
|
let open Zkey in
|
|
match to_int_tuple Kind_3 x with
|
|
| Three x -> x
|
|
| _ -> assert false
|
|
in
|
|
|
|
let n =
|
|
Basis.size basis
|
|
and 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 *)
|
|
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
|
|
(cls, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
|
|
) pair_array ) shell_pairs
|
|
in
|
|
|
|
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);
|
|
|
|
(* 4D data initialization *)
|
|
let eri_array =
|
|
Genarray.create Float32 fortran_layout [| n ; n ; n ; n|]
|
|
in
|
|
Genarray.fill eri_array 0.;
|
|
|
|
(* Compute ERIs *)
|
|
|
|
let t0 = Unix.gettimeofday () in
|
|
let inn = ref 0 and out = 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
|
|
try
|
|
if (schwartz_p_max < cutoff) then raise NullIntegral;
|
|
|
|
let
|
|
shell_p = shell_pairs.(i).(j)
|
|
in
|
|
|
|
let sp =
|
|
shell_p.ContractedShellPair.shell_pairs
|
|
in
|
|
|
|
for k=0 to i do
|
|
for l=0 to k do
|
|
let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
|
|
try
|
|
if schwartz_p_max *. schwartz_q_max < cutoff2 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
|
|
|
|
(* Write the data in the output file *)
|
|
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));
|
|
with NullIntegral -> ()
|
|
done;
|
|
done;
|
|
with NullIntegral -> ()
|
|
done;
|
|
done;
|
|
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
|
|
|
|
(*
|
|
|
|
module IntegralMap = Zmap
|
|
let index i j k l =
|
|
Zkey.of_int_array Zkey.Kind_4 [| i;j;k;l |]
|
|
|
|
|
|
module Key = struct
|
|
type t=int
|
|
let equal (x:int) (y:int) = x = y
|
|
let hash (x:int) = x
|
|
end
|
|
module IntegralMap = Hashtbl.Make(Key)
|
|
let index i j k l =
|
|
let f i k =
|
|
let (p,r) =
|
|
if i <= k then (i,k) else (k,i)
|
|
in p+ (r*r-r)/2
|
|
in
|
|
let p = f i k and q = f j l in
|
|
f p q
|
|
|
|
|
|
let to_file ~filename basis =
|
|
let oc = open_out filename in
|
|
let zkey = Array.map (fun b ->
|
|
let result =
|
|
Angular_momentum.(zkey_array (Kind_1 b.Contracted_shell.totAngMom))
|
|
in
|
|
{ n=Array.length result ; cls=result }
|
|
) basis
|
|
in
|
|
|
|
let key_array = Array.make 12 0 in
|
|
let result = ref [] in
|
|
|
|
let i_shift = ref 1 in
|
|
for i=0 to (Array.length basis) - 1 do
|
|
print_int !i_shift ; print_newline ();
|
|
let j_shift = ref 1 in
|
|
for j=0 to i do
|
|
let k_shift = ref 1 in
|
|
for k=0 to i do
|
|
let l_shift = ref 1 in
|
|
for l=0 to k do
|
|
let cls =
|
|
contracted_class basis.(i) basis.(j) basis.(k) basis.(l)
|
|
in
|
|
|
|
for i_c = 0 to zkey.(i).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(i).cls.(i_c)) in
|
|
key_array.(0) <- x.(0);
|
|
key_array.(1) <- x.(1);
|
|
key_array.(2) <- x.(2);
|
|
for j_c = 0 to zkey.(j).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(j).cls.(j_c)) in
|
|
key_array.(3) <- x.(0);
|
|
key_array.(4) <- x.(1);
|
|
key_array.(5) <- x.(2);
|
|
for k_c = 0 to zkey.(k).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(k).cls.(k_c)) in
|
|
key_array.(6) <- x.(0);
|
|
key_array.(7) <- x.(1);
|
|
key_array.(8) <- x.(2);
|
|
for l_c = 0 to zkey.(l).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(l).cls.(l_c)) in
|
|
key_array.( 9) <- x.(0);
|
|
key_array.(10) <- x.(1);
|
|
key_array.(11) <- x.(2);
|
|
let key =
|
|
Zkey.(of_int_array Kind_12 key_array)
|
|
in
|
|
let value =
|
|
Zmap.find cls key
|
|
in
|
|
if (abs_float value > cutoff) then
|
|
let key =
|
|
index (!i_shift+i_c) (!j_shift+j_c) (!k_shift+k_c) (!l_shift+l_c)
|
|
in
|
|
result := (key, value) :: !result
|
|
done
|
|
done
|
|
done
|
|
done;
|
|
l_shift := !l_shift + zkey.(l).n
|
|
done;
|
|
k_shift := !k_shift + zkey.(k).n
|
|
done;
|
|
j_shift := !j_shift + zkey.(j).n
|
|
done;
|
|
i_shift := !i_shift + zkey.(i).n
|
|
done
|
|
;
|
|
print_endline "Computation Done";
|
|
|
|
let result = Array.of_list !result in
|
|
let result =
|
|
let a = IntegralMap.create (Array.length result) in
|
|
Array.iter (fun (k,v) -> IntegralMap.add a k v) result;
|
|
a
|
|
in
|
|
print_endline "Map formed";
|
|
|
|
for i=1 to !i_shift - 1 do
|
|
for k=1 to !i_shift - 1 do
|
|
for j=1 to !i_shift - 1 do
|
|
for l=1 to !i_shift - 1 do
|
|
let key =
|
|
index i j k l
|
|
in
|
|
try
|
|
let value =
|
|
IntegralMap.find result key
|
|
in
|
|
Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i j k l value
|
|
with Not_found -> ()
|
|
done
|
|
done
|
|
done
|
|
done;
|
|
close_out oc
|
|
|
|
let xto_file ~filename basis =
|
|
let zkey = Array.map (fun b ->
|
|
let result =
|
|
Angular_momentum.(zkey_array (Kind_1 b.Contracted_shell.totAngMom))
|
|
in
|
|
{ n=Array.length result ; cls=result }
|
|
) basis
|
|
in
|
|
|
|
let key_array = Array.make 12 0 in
|
|
let result = ref [] in
|
|
|
|
let (i,j,k,l) = (1,1,1,18) in
|
|
let (i,j,k,l) = (i-1,j-1,k-1,l-1) in
|
|
basis.(i) |> Contracted_shell.to_string |> print_endline;
|
|
basis.(j) |> Contracted_shell.to_string |> print_endline;
|
|
basis.(k) |> Contracted_shell.to_string |> print_endline;
|
|
basis.(l) |> Contracted_shell.to_string |> print_endline;
|
|
let bi, bj, bk, bl =
|
|
basis.(i), basis.(j), basis.(k), basis.(l)
|
|
in
|
|
let cls =
|
|
(*contracted_class basis.(i) basis.(j) basis.(k) basis.(l) *)
|
|
contracted_class bi bj bk bl
|
|
in
|
|
Zmap.iter (fun k v -> Printf.printf "%50s %20e\n" Zkey.(to_string Kind_12 k) v) cls;
|
|
|
|
for i_c = 0 to zkey.(i).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(i).cls.(i_c)) in
|
|
key_array.(0) <- x.(0);
|
|
key_array.(1) <- x.(1);
|
|
key_array.(2) <- x.(2);
|
|
for j_c = 0 to zkey.(j).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(j).cls.(j_c)) in
|
|
key_array.(3) <- x.(0);
|
|
key_array.(4) <- x.(1);
|
|
key_array.(5) <- x.(2);
|
|
for k_c = 0 to zkey.(k).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(k).cls.(k_c)) in
|
|
key_array.(6) <- x.(0);
|
|
key_array.(7) <- x.(1);
|
|
key_array.(8) <- x.(2);
|
|
for l_c = 0 to zkey.(l).n - 1 do
|
|
let x = Zkey.(to_int_array Kind_3 zkey.(l).cls.(l_c)) in
|
|
key_array.( 9) <- x.(0);
|
|
key_array.(10) <- x.(1);
|
|
key_array.(11) <- x.(2);
|
|
let key =
|
|
Zkey.(of_int_array Kind_12 key_array)
|
|
in
|
|
let value =
|
|
Zmap.find cls key
|
|
in
|
|
if (abs_float value > cutoff) then
|
|
result := (key, value) :: !result
|
|
done
|
|
done
|
|
done
|
|
done;
|
|
|
|
List.iter (fun (k,v) -> Printf.printf "%60s %e\n" Zkey.(to_string Kind_12 k) v) !result
|
|
;
|
|
*)
|
|
|
|
|