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Store ERI in a genarray

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This commit is contained in:
Anthony Scemama 2018-02-02 10:10:05 +01:00
parent 49c503fa55
commit b4ab7c39bd
2 changed files with 64 additions and 8 deletions
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70
Basis/ERI.ml
View File

@ -2,6 +2,7 @@
open Util
open Constants
open Bigarray
(** (00|00)^m : Fundamental electron repulsion integral
$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
@ -44,6 +45,19 @@ 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
*)
(** Write all integrals to a file with the <ij|kl> convention *)
let to_file ~filename basis =
let to_int_tuple x =
@ -63,6 +77,8 @@ let to_file ~filename basis =
Printf.printf "%d shells\n" (Array.length basis);
(* Pre-compute diagonal integrals for Schwartz *)
let t0 = Unix.gettimeofday () in
let schwartz =
Array.map (fun pair_array -> Array.map (fun pair ->
let cls =
@ -81,7 +97,21 @@ let to_file ~filename basis =
icount := !icount + 1;
done;
done;
Printf.printf "%d shell pairs\n" !icount;
Printf.printf "%d shell pairs computed in %f seconds\n" !icount (Unix.gettimeofday () -. t0);
let eri_array =
let n = ref 0 in
for i=0 to (Array.length basis) - 1 do
n := !n + (Array.length (basis.(i).Contracted_shell.powers))
done;
let n = !n in
Genarray.create Float64 c_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
@ -147,12 +177,8 @@ let to_file ~filename basis =
in
if (abs_float value > cutoff) then
(inn := !inn + 1;
(*
assert ((i_c, k_c, j_c, l_c) <> (-1,0,0,0));
*)
Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
i_c k_c j_c l_c value
)
eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
)
else
out := !out + 1;
) basis.(l).Contracted_shell.powers
@ -165,6 +191,36 @@ let to_file ~filename basis =
with NullIntegral -> ()
done;
done;
Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
(* Print ERIs *)
for i=0 to (Array.length basis) - 1 do
print_int basis.(i).Contracted_shell.indice ; print_newline ();
for j=0 to i do
for k=0 to i do
for l=0 to k do
(* Write the data in the output file *)
Array.iteri (fun i_c _ ->
let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in
Array.iteri (fun j_c _ ->
let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in
Array.iteri (fun k_c _ ->
let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in
Array.iteri (fun l_c _ ->
let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in
let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
if (value <> 0.) then
Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
i_c k_c j_c l_c value;
) basis.(l).Contracted_shell.powers
) basis.(k).Contracted_shell.powers
) basis.(j).Contracted_shell.powers
) basis.(i).Contracted_shell.powers;
done;
done;
done;
done;
Printf.printf "In: %d Out:%d\n" !inn !out ;
close_out oc

2
_tags
View File

@ -1,3 +1,3 @@
true: package(str,zarith)
true: package(str,unix,bigarray,zarith)
<*.byte> : linkdep(Utils/math_functions.o), custom
<*.native>: linkdep(Utils/math_functions.o)