LCPQ/QCaml
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This commit is contained in:
Anthony Scemama 2018-02-03 19:01:30 +01:00
parent 687c023284
commit 5e87c5edef
4 changed files with 513 additions and 512 deletions
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23
Basis/ERI.ml
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@ -25,10 +25,6 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
(** Compute all the integrals of a contracted class *) (** 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 = 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 TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d
@ -41,9 +37,6 @@ let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float
let cutoff2 = cutoff *. cutoff let cutoff2 = cutoff *. cutoff
(*
type n_cls = { n : int ; cls : Z.t array }
*)
exception NullIntegral exception NullIntegral
(* (*
@ -144,14 +137,22 @@ let to_file ~filename basis =
let cls = let cls =
if swap then if swap then
if Array.length shell_p < 2 then if Array.length shell_p < 2 then
contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p contracted_class_shell_pairs
~schwartz_p:schwartz_q ~schwartz_q:schwartz_p
shell_q shell_p
else else
contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p contracted_class_shell_pairs_vec
~schwartz_p:schwartz_q ~schwartz_q:schwartz_p
shell_q shell_p
else else
if Array.length shell_q < 2 then if Array.length shell_q < 2 then
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q contracted_class_shell_pairs
~schwartz_p ~schwartz_q
shell_p shell_q
else else
contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q contracted_class_shell_pairs_vec
~schwartz_p ~schwartz_q
shell_p shell_q
in in
(* Write the data in the output file *) (* Write the data in the output file *)