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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-06 20:43:33 +01:00

Introduced ShellPairCouples in ERI

This commit is contained in:
Anthony Scemama 2018-03-27 19:26:32 +02:00
parent f186b6ef1b
commit b5b6010bbf
3 changed files with 49 additions and 81 deletions

View File

@ -12,6 +12,7 @@ module Asp = AtomicShellPair
module Bs = Basis
module Cs = ContractedShell
module Csp = ContractedShellPair
module Cspc = ContractedShellPairCouple
module Fis = FourIdxStorage
@ -23,6 +24,7 @@ let set_phys = Fis.set_phys
let to_file = Fis.to_file
let cutoff = integrals_cutoff
(** (00|00)^m : Fundamental electron repulsion integral
@ -56,9 +58,12 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
let class_of_contracted_shell_pairs shell_p shell_q =
let class_of_contracted_shell_pair_couple shell_pair_couple =
let shell_p = Cspc.shell_pair_p shell_pair_couple
and shell_q = Cspc.shell_pair_q shell_pair_couple
in
if Array.length (Csp.shell_pairs shell_p) + (Array.length (Csp.shell_pairs shell_q)) < 4 then
TwoElectronRR.contracted_class_shell_pairs ~zero_m shell_p shell_q
TwoElectronRR.contracted_class_shell_pair_couple ~zero_m shell_pair_couple
else
TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m shell_p shell_q
@ -67,6 +72,19 @@ let class_of_contracted_shell_pairs shell_p shell_q =
let filter_contracted_shell_pairs ?(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 cspc in
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
| 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
@ -76,10 +94,10 @@ let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|> List.map fst
*)
let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
let to_powers x =
let open Zkey in
match to_powers x with
@ -87,6 +105,10 @@ let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
| _ -> 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
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
@ -129,7 +151,7 @@ let of_basis basis =
let shell_pairs =
Csp.of_contracted_shell_array shell
|> filter_contracted_shell_pairs ~cutoff:integrals_cutoff
|> filter_contracted_shell_pairs ~cutoff
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
@ -156,19 +178,18 @@ let of_basis basis =
Cs.index (Csp.shell_a shell_p) then
raise Exit
in
let sq =
Csp.shell_pairs shell_q
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
let f p q =
let cls = class_of_contracted_shell_pairs p q in
store_class ~cutoff:integrals_cutoff eri_array cls p q
in
if Array.length sp > Array.length sq then
f shell_q shell_p
else
f shell_p shell_q
match cspc with
| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
store_class ~cutoff eri_array cspc cls
| None -> ()
) shell_pairs
with Exit -> ()
) shell_pairs ;

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@ -10,8 +10,8 @@ val filter_atomic_shell_pairs : ?cutoff:float -> AtomicShellPair.t list -> Atomi
val filter_contracted_shell_pairs : ?cutoff:float -> ContractedShellPair.t list -> ContractedShellPair.t list
(** Uses Schwartz screening on contracted shell pairs. *)
val class_of_contracted_shell_pairs : ContractedShellPair.t -> ContractedShellPair.t -> float Zmap.t
(** Computes all the ERI of the class built from th combination of two contracted shell pairs. *)
val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
(** Computes all the ERI of the class built from a couple of contracted shell pairs. *)
val get_chem : t -> int -> int -> int -> int -> float

View File

@ -14,7 +14,6 @@ module Ps = PrimitiveShell
let cutoff = Constants.integrals_cutoff
let cutoff2 = cutoff *. cutoff
let empty = Zmap.create 0
exception NullQuartet
@ -278,11 +277,7 @@ let rec hvrr_two_e
let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
match Cspc.make ~cutoff shell_p shell_q with
| None -> empty
| Some shell_pair_couple ->
let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in
@ -299,6 +294,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let shell_p = Cspc.shell_pair_p shell_pair_couple
and shell_q = Cspc.shell_pair_q shell_pair_couple
in
let center_ab = Csp.a_minus_b shell_p
and center_cd = Csp.a_minus_b shell_q
in
@ -357,32 +356,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
raise NullQuartet
end;
(* Schwartz screening *)
(*
if (maxm > 8) then
(
let schwartz_p =
let key =
Zkey.of_powers_twelve angMom_a angMom_b angMom_a angMom_b
in
match schwartz_p with
| None -> 1.
| Some schwartz_p -> Zmap.find schwartz_p key
in
if schwartz_p < cutoff then raise NullQuartet;
let schwartz_q =
let key =
Zkey.of_powers_twelve angMom_c angMom_d angMom_c angMom_d
in
match schwartz_q with
| None -> 1.
| Some schwartz_q -> Zmap.find schwartz_q key
in
if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
);
*)
let norm = norm_scales.(i) in
let coef_prod = coef_prod *. norm in
@ -415,11 +388,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
match Aspc.make shell_p shell_q with
| None -> empty
| Some atomic_shell_pair_couple ->
let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple : float Zmap.t =
let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in
@ -434,6 +403,10 @@ let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p
Aspc.monocentric atomic_shell_pair_couple
in
let shell_p = Aspc.atomic_shell_pair_p atomic_shell_pair_couple
and shell_q = Aspc.atomic_shell_pair_q atomic_shell_pair_couple
in
(* Compute all integrals in the shell for each pair of significant shell pairs *)
let center_ab = Asp.a_minus_b shell_p
@ -495,32 +468,6 @@ let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p
raise NullQuartet
end;
(* Schwartz screening *)
(*
if (maxm > 8) then
(
let schwartz_p =
let key =
Zkey.of_powers_twelve angMom_a angMom_b angMom_a angMom_b
in
match schwartz_p with
| None -> 1.
| Some schwartz_p -> Zmap.find schwartz_p key
in
if schwartz_p < cutoff then raise NullQuartet;
let schwartz_q =
let key =
Zkey.of_powers_twelve angMom_c angMom_d angMom_c angMom_d
in
match schwartz_q with
| None -> 1.
| Some schwartz_q -> Zmap.find schwartz_q key
in
if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
);
*)
let norm = norm_scales.(i) in
let coef_prod = coef_prod *. norm in