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Introduced atomic_shell_pair_couples

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This commit is contained in:
Anthony Scemama 2018-03-21 18:54:56 +01:00
parent 5ed5d91a9d
commit 3d7ce23182
7 changed files with 161 additions and 49 deletions
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23
Basis/AtomicShellPair.ml
View File

@ -15,12 +15,11 @@ module Am = AngularMomentum
module As = AtomicShell
module Co = Coordinate
module Cs = ContractedShell
module Ps = PrimitiveShell
module Psp = PrimitiveShellPair
module Csp = ContractedShellPair
(** Creates an atomic shell pair : an array of pairs of contracted shells.
*)
let make ?(cutoff=1.e-32) atomic_shell_a atomic_shell_b =
let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b =
let l_a = Array.to_list (As.contracted_shells atomic_shell_a)
and l_b = Array.to_list (As.contracted_shells atomic_shell_b)
@ -32,27 +31,33 @@ let make ?(cutoff=1.e-32) atomic_shell_a atomic_shell_b =
Csp.make ~cutoff s_a s_b
) l_b
) l_a
|> List.concat
|> List.filter (function None -> false | _ -> true)
|> List.map (function None -> assert false | Some x -> x)
in
match contracted_shell_pairs with
| [] -> None
| _ -> Some { atomic_shell_a ; atomic_shell_b ; contracted_shell_pairs }
let atomic_shell_a x = x.atomic_shell_a
let atomic_shell_b x = x.atomic_shell_b
let contracted_shell_pairs = x.contracted_shell_pairs
let contracted_shell_pairs x = x.contracted_shell_pairs
let monocentric x = Csp.monocentric @@ List.hd x.contracted_shell_pairs
let center_ab x = Csp.center_ab @@ List.hd x.contracted_shell_pairs
let a_minus_b x = Csp.a_minus_b @@ List.hd x.contracted_shell_pairs
let totAngMon x = Csp.totAngMon @@ List.hd x.contracted_shell_pairs
let a_minus_b_sq x = Csp.a_minus_b_sq @@ List.hd x.contracted_shell_pairs
let ang_mom x = Csp.ang_mom @@ List.hd x.contracted_shell_pairs
let norm_scales x = Csp.norm_scales @@ List.hd x.contracted_shell_pairs
let norm_sq x = Csp.norm_sq @@ List.hd x.contracted_shell_pairs
(** The array of all shell pairs with their correspondance in the list
of contracted shells.
*)
let of_atomic_shell_array basis =
let of_atomic_shell_array ?(cutoff=Constants.epsilon) basis =
Array.mapi (fun i shell_a ->
Array.mapi (fun j shell_b ->
make ~cutoff shell_a shell_b)

6
Basis/AtomicShellPair.mli
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@ -14,7 +14,7 @@ val make : ?cutoff:float -> AtomicShell.t -> AtomicShell.t -> t option
[None].
*)
val of_atomic_shell_array : AtomicShell.t array -> t option list
val of_atomic_shell_array : ?cutoff:float -> AtomicShell.t array -> t option array array
(** Creates all possible atomic shell pairs from an array of atomic shells.
If an atomic shell pair is not significant, sets the value to [None].
*)
@ -34,10 +34,10 @@ val contracted_shell_pairs : t -> ContractedShellPair.t list
contracted functions used to build the atomic shell pair.
*)
val center_ab : t -> Coordinate.t
val a_minus_b : t -> Coordinate.t
(* A-B *)
val norm_sq : t -> float
val a_minus_b_sq : t -> float
(* |A-B|^2 *)
val norm_scales : t -> float array

6
Basis/ContractedShellPair.ml
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@ -21,7 +21,7 @@ module Psp = PrimitiveShellPair
A contracted shell with N functions combined with a contracted
shell with M functions generates a NxM array of shell pairs.
*)
let make ?(cutoff=1.e-32) s_a s_b =
let make ?(cutoff=Constants.epsilon) s_a s_b =
let make = Psp.create_make_of (Cs.primitives s_a).(0) (Cs.primitives s_b).(0) in
@ -119,10 +119,10 @@ let cmp a b =
(** The array of all shell pairs with their correspondance in the list
of contracted shells.
*)
let of_contracted_shell_array basis =
let of_contracted_shell_array ?(cutoff=Constants.epsilon) basis =
Array.mapi (fun i shell_a ->
Array.mapi (fun j shell_b ->
make shell_a shell_b)
make ~cutoff shell_a shell_b)
(Array.sub basis 0 (i+1))
) basis

2
Basis/ContractedShellPair.mli
View File

@ -27,7 +27,7 @@ val make : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
*)
val of_contracted_shell_array : ContractedShell.t array -> t option array array
val of_contracted_shell_array : ?cutoff:float -> ContractedShell.t array -> t option array array
(** Creates all possible contracted shell pairs from a list of contracted shells.
If a shell pair is not significant, sets the value to [None]:

14
Basis/ERI.ml
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@ -42,20 +42,12 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
(** 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 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 cutoff2 = cutoff *. cutoff
(*

143
Basis/TwoElectronRR.ml
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@ -1,6 +1,8 @@
open Util
module Am = AngularMomentum
module Asp = AtomicShellPair
module Aspc = AtomicShellPairCouple
module Co = Coordinate
module Cs = ContractedShell
module Csp = ContractedShellPair
@ -408,15 +410,140 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.make ~cutoff shell_a shell_b
and shell_q = Csp.make ~cutoff shell_c shell_d
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 maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in
(* Pre-computation of integral class indices *)
let class_indices = Aspc.zkey_array atomic_shell_pair_couple in
let contracted_class =
Array.make (Array.length class_indices) 0.;
in
match shell_p, shell_q with
| Some shell_p, Some shell_q ->
contracted_class_shell_pairs ~zero_m shell_p shell_q
| _ -> empty
let monocentric =
Aspc.monocentric 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
and center_cd = Asp.a_minus_b shell_q
in
let norm_scales = Aspc.norm_scales atomic_shell_pair_couple in
List.iter (fun cspc ->
List.iter (fun (coef_prod, spc) ->
let sp_ab = Pspc.shell_pair_p spc
and sp_cd = Pspc.shell_pair_q spc
in
let expo_inv_p = Psp.exponent_inv sp_ab
in
let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
let norm_pq_sq = Co.dot center_pq center_pq in
let expo_inv_q = Psp.exponent_inv sp_cd in
let expo_pq_inv = expo_inv_p +. expo_inv_q in
let zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
begin
match Aspc.ang_mom atomic_shell_pair_couple with
| Am.S ->
let integral = zero_m_array.(0) in
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
| _ ->
let expo_b = Ps.exponent (Psp.shell_b sp_ab)
and expo_d = Ps.exponent (Psp.shell_b sp_cd)
and center_pa = Psp.center_minus_a sp_ab
in
let map_1d = Zmap.create (4*maxm)
and map_2d = Zmap.create (Array.length class_indices)
in
let center_qc = Psp.center_minus_a sp_cd
in
(* Compute the integral class from the primitive shell quartet *)
class_indices
|> Array.iteri (fun i key ->
let (angMom_a,angMom_b,angMom_c,angMom_d) =
match Zkey.to_powers key with
| Zkey.Twelve x -> x
| _ -> assert false
in
try
if monocentric then
begin
if ( ((1 land angMom_a.Po.x + angMom_b.Po.x + angMom_c.Po.x + angMom_d.Po.x)=1) ||
((1 land angMom_a.Po.y + angMom_b.Po.y + angMom_c.Po.y + angMom_d.Po.y)=1) ||
((1 land angMom_a.Po.z + angMom_b.Po.z + angMom_c.Po.z + angMom_d.Po.z)=1)
) then
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
let integral =
hvrr_two_e
angMom_a angMom_b angMom_c angMom_d
zero_m_array
expo_b expo_d
expo_inv_p expo_inv_q
center_ab center_cd center_pq
center_pa center_qc
map_1d map_2d
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
with NullQuartet -> ()
)
end
) (Cspc.coefs_and_shell_pair_couples cspc)
) (Aspc.contracted_shell_pair_couples atomic_shell_pair_couple);
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result

12
Basis/TwoElectronRRVectorized.ml
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@ -822,15 +822,3 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
with NullQuartet -> empty
(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Csp.make ~cutoff shell_a shell_b
and shell_q = Csp.make ~cutoff shell_c shell_d
in
match shell_p, shell_q with
| Some shell_p, Some shell_q ->
contracted_class_shell_pairs ~zero_m shell_p shell_q
| _ -> empty