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Anthony Scemama 2018-02-19 11:24:15 +01:00
parent 7b8be87bfc
commit 27d775614f
5 changed files with 196 additions and 179 deletions
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312
Basis/TwoElectronRRVectorized.ml
View File

@ -1,6 +1,7 @@
open Util
open Lacaml.D
open Bigarray
open Powers
open Coordinate
let cutoff = Constants.cutoff
@ -25,81 +26,67 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
map_1d map_2d np nq
=
let totAngMom_a = Angular_momentum.to_int totAngMom_a
and totAngMom_b = Angular_momentum.to_int totAngMom_b
and totAngMom_c = Angular_momentum.to_int totAngMom_c
and totAngMom_d = Angular_momentum.to_int totAngMom_d
let angMom_a = Powers.of_int_tuple angMom_a
and angMom_b = Powers.of_int_tuple angMom_b
and angMom_c = Powers.of_int_tuple angMom_c
and angMom_d = Powers.of_int_tuple angMom_d
in
let totAngMom_a = angMom_a.tot
and totAngMom_b = angMom_b.tot
and totAngMom_c = angMom_c.tot
and totAngMom_d = angMom_d.tot
in
let get_xyz angMom =
match angMom with
| { y=0 ; z=0 ; _ } -> X
| { z=0 ; _ } -> Y
| _ -> Z
in
(** Vertical recurrence relations *)
let rec vrr0_v m angMom_a = function
| 0 -> Some zero_m_array.(m)
| totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
let key = Zkey.of_int_tuple (Zkey.Three (Powers.to_int_tuple angMom_a))
in
try Zmap.find map_1d.(m) key with
| Not_found ->
let result =
let am, amm, amxyz, xyz =
match angMom_a with
| (x,0,0) -> (x-1,0,0),(x-2,0,0), x-1, X
| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, Y
| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, Z
in
if amxyz < 0 then
None
else
begin
let cab = Coordinate.get xyz center_ab in
let v1_top, p1_top =
if abs_float cab < cutoff then
None,
vrr0_v (m+1) am (totAngMom_a-1)
else
vrr0_v m am (totAngMom_a-1),
vrr0_v (m+1) am (totAngMom_a-1)
try
let xyz = get_xyz angMom_a in
let am =
try Powers.decr xyz angMom_a
with Invalid_argument _ -> raise Exit
in
let v1_top2, p1_top2 =
if amxyz < 1 then (None,None) else
vrr0_v m amm (totAngMom_a-2),
vrr0_v (m+1) amm (totAngMom_a-2)
in
let result = Array.make_matrix np nq 0. in
if amxyz < 1 then
begin
let p0 =
match p1_top with
| Some p1_top -> p1_top
| _ -> assert false
in
begin
match v1_top with
| None -> ()
| Some v0 ->
Array.iteri (fun l result_l ->
let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab
and v0_l = v0.(l)
and result_l = result.(l)
in
Array.iteri (fun k v0_lk ->
result_l.(k) <- v0_lk *. f0) v0_l
) result
end;
Array.iteri (fun l result_l ->
let expo_inv_p_l = expo_inv_p.(l)
and center_pq_xyz_l = (center_pq xyz).(l)
and result_l = result.(l)
and p0_l = p0.(l)
in
Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k)
+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
) p0_l ) result
end
(*
if amxyz < 0 then
raise Exit
else
*)
begin
let cab = Coordinate.get xyz center_ab in
let v1_top, p1_top =
if abs_float cab < cutoff then
None,
vrr0_v (m+1) am (totAngMom_a-1)
else
vrr0_v m am (totAngMom_a-1),
vrr0_v (m+1) am (totAngMom_a-1)
in
let v1_top2, p1_top2 =
try
(*
if amxyz < 1 then None, None else
*)
let amm = Powers.decr xyz am in
vrr0_v m amm (totAngMom_a-2),
vrr0_v (m+1) amm (totAngMom_a-2)
with Invalid_argument _ -> None, None
in
let result = Array.make_matrix np nq 0. in
let p0 =
match p1_top with
| Some p1_top -> p1_top
@ -116,33 +103,48 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
Array.iteri (fun k v0_lk ->
result_l.(k) <- v0_lk *. f0) v0_l ) result
end;
let v1 =
match v1_top2 with
| Some v1_top2 -> v1_top2
| None -> assert false
in
let v2 =
match p1_top2 with
| Some p1_top2 -> p1_top2
| None -> assert false
in
Array.iteri (fun l result_l ->
let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
and expo_inv_p_l = expo_inv_p.(l)
and center_pq_xyz_l = (center_pq xyz).(l)
and v1_l = v1.(l)
and v2_l = v2.(l)
and result_l = result.(l)
in
Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k) +.
expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk +.
f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
) p0.(l)
) result
end;
Some result
end
let amxyz = Powers.get xyz am in
if amxyz < 1 then
Array.iteri (fun l result_l ->
let expo_inv_p_l = expo_inv_p.(l)
and center_pq_xyz_l = (center_pq xyz).(l)
and result_l = result.(l)
and p0_l = p0.(l)
in
Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k)
+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
) p0_l ) result
else
begin
let v1 =
match v1_top2 with
| Some v1_top2 -> v1_top2
| None -> assert false
in
let v2 =
match p1_top2 with
| Some p1_top2 -> p1_top2
| None -> assert false
in
Array.iteri (fun l result_l ->
let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
and expo_inv_p_l = expo_inv_p.(l)
and center_pq_xyz_l = (center_pq xyz).(l)
and v1_l = v1.(l)
and v2_l = v2.(l)
and result_l = result.(l)
in
Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k) +.
expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk +.
f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
) p0.(l)
) result
end;
Some result
end
with Exit -> None
in
Zmap.add map_1d.(m) key result;
result
@ -153,35 +155,17 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (i,0) -> vrr0_v m angMom_a totAngMom_a
| (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
let key = Zkey.of_int_tuple (Zkey.Six Powers.(to_int_tuple angMom_a, to_int_tuple angMom_c))
in
try Zmap.find map_2d.(m) key with
| Not_found ->
let result =
begin
let am, cm, cmm, axyz, cxyz, xyz =
let (aax, aay, aaz) = angMom_a
and (acx, acy, acz) = angMom_c in
if (acz > 0) then
(aax, aay, aaz-1),
(acx, acy, acz-1),
(acx, acy, acz-2),
aaz, acz, Z
else if (acy > 0) then
(aax, aay-1,aaz),
(acx, acy-1,acz),
(acx, acy-2,acz),
aay,acy, Y
else
(aax-1,aay,aaz),
(acx-1,acy,acz),
(acx-2,acy,acz),
aax,acx, X
in
(*
let result = Array.make_matrix np nq 0. in
*)
let xyz = get_xyz angMom_c in
let cm = Powers.decr xyz angMom_c in
let axyz = Powers.get xyz angMom_a in
let do_compute = ref false in
let v1 =
let f = -. (Coordinate.get xyz center_cd) in
@ -261,8 +245,16 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
end
in
let cxyz = Powers.get xyz angMom_c in
let p2 =
if cxyz < 2 then p1 else
try
let cmm =
try Powers.decr xyz cm
with Invalid_argument _ -> raise Exit
in
if Powers.get xyz cmm < 0 then
raise Exit;
let fcm = (float_of_int (cxyz-1)) *. 0.5 in
let f1 =
Array.init nq (fun k ->
@ -371,32 +363,40 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
done;
Some v3
end
with Exit -> p1
in
if (axyz < 1) || (cxyz < 1) then p2 else
let v =
vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
try
let am =
try Powers.decr xyz angMom_a
with Invalid_argument _ -> raise Exit
in
match (p2, v) with
| None, None -> None
| Some p2, None -> Some p2
| _, Some v ->
begin
let p2 =
match p2 with
| None -> Array.make_matrix np nq 0.
| Some p2 -> p2
in
for l=0 to np-1 do
let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
let p2_l = p2.(l)
and v_l = v.(l)
if (axyz < 1) || (cxyz < 1) then
raise Exit;
let v =
vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
in
match (p2, v) with
| None, None -> None
| Some p2, None -> Some p2
| _, Some v ->
begin
let p2 =
match p2 with
| None -> Array.make_matrix np nq 0.
| Some p2 -> p2
in
for k=0 to nq-1 do
p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
done
done;
Some p2
end
for l=0 to np-1 do
let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
let p2_l = p2.(l)
and v_l = v.(l)
in
for k=0 to nq-1 do
p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
done
done;
Some p2
end
with Exit -> p2
end
in Zmap.add map_2d.(m) key result;
result
@ -422,14 +422,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
end
end
| 1 ->
let (aax, aay, aaz) = angMom_a in
let ap, xyz =
match angMom_b with
| (_,_,1) -> (aax,aay,aaz+1), Z
| (_,1,_) -> (aax,aay+1,aaz), Y
| (_,_,_) -> (aax+1,aay,aaz), X
in
let f = Coordinate.get xyz center_ab in
let xyz = get_xyz angMom_b in
let ap = Powers.incr xyz angMom_a in
let f = Coordinate.get xyz center_ab in
let v1 =
match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
@ -443,20 +438,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in
v1 +. v2 *. f
| _ ->
let (aax, aay, aaz) = angMom_a
and (abx, aby, abz) = angMom_b in
let bxyz, xyz =
match angMom_b with
| (0,0,_) -> abz, Z
| (0,_,_) -> aby, Y
| _ -> abx, X
in
let xyz = get_xyz angMom_b in
let bxyz = Powers.get xyz angMom_b in
if (bxyz < 1) then 0. else
let ap, bm =
match xyz with
| X -> (aax+1,aay,aaz),(abx-1,aby,abz)
| Y -> (aax,aay+1,aaz),(abx,aby-1,abz)
| Z -> (aax,aay,aaz+1),(abx,aby,abz-1)
let ap = Powers.incr xyz angMom_a in
let bm =
try Powers.decr xyz angMom_b
with Invalid_argument _ -> raise Exit
in
let h1 =
@ -482,13 +470,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
else
hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) ->
let (acx, acy, acz) = angMom_c
and (adx, ady, adz) = angMom_d in
let cp, dm, xyz =
match angMom_d with
| (_,0,0) -> (acx+1, acy, acz), (adx-1, ady, adz), X
| (_,_,0) -> (acx, acy+1, acz), (adx, ady-1, adz), Y
| _ -> (acx, acy, acz+1), (adx, ady, adz-1), Z
let xyz = get_xyz angMom_d in
let cp = Powers.incr xyz angMom_c in
let dm =
try Powers.decr xyz angMom_d
with Invalid_argument _ -> raise Exit
in
let h1 =
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)

2
Utils/Angular_momentum.ml
View File

@ -46,7 +46,7 @@ let of_int = function
| 4 -> G | 5 -> H
| 6 -> I | 7 -> J
| 8 -> K | 9 -> L
| 10 -> M | 11 -> N
| 10 -> M | 11 -> N
| 12 -> O
| c -> raise (AngularMomentumError (string_of_int c))

15
Utils/Angular_momentum.mli
View File

@ -1,15 +0,0 @@
exception AngularMomentumError of string
type t = S | P | D | F | G | H | I | J | K | L | M | N | O
val of_char : char -> t
val to_string : t -> string
val to_char : t -> char
val to_int : t -> int
val of_int : int -> t
type kind =
| Singlet of t
| Doublet of (t*t)
| Triplet of (t*t*t)
| Quartet of (t*t*t*t)
val n_functions : t -> int
val zkey_array : kind -> Zkey.t array

39
Utils/Powers.ml Normal file
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@ -0,0 +1,39 @@
type t = { x: int ; y : int ; z : int ; tot : int }
let of_int_tuple t =
let result =
match t with
| (x,y,z) -> { x ; y ; z ; tot=x+y+z }
in
assert (result.tot >= 0);
result
let to_int_tuple { x ; y ; z ; _ } = (x,y,z)
let get coord t =
match coord with
| Coordinate.X -> t.x
| Coordinate.Y -> t.y
| Coordinate.Z -> t.z
let incr coord t =
match coord with
| Coordinate.X -> { t with x = t.x+1 ; tot = t.tot+1 }
| Coordinate.Y -> { t with y = t.y+1 ; tot = t.tot+1 }
| Coordinate.Z -> { t with z = t.z+1 ; tot = t.tot+1 }
let decr coord t =
(*
let test _ = ()
*)
let test x =
if x < 1 then
invalid_arg "Angular_momentum.Powers.decr";
in
match coord with
| Coordinate.X -> (test t.x ; { t with x = t.x-1 ; tot = t.tot-1 })
| Coordinate.Y -> (test t.y ; { t with y = t.y-1 ; tot = t.tot-1 })
| Coordinate.Z -> (test t.z ; { t with z = t.z-1 ; tot = t.tot-1 })

7
Utils/Powers.mli Normal file
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@ -0,0 +1,7 @@
type t = private { x: int ; y : int ; z : int ; tot : int }
val of_int_tuple : int * int * int -> t
val to_int_tuple : t -> int * int * int
val get : Coordinate.axis -> t -> int
val incr : Coordinate.axis -> t -> t
val decr : Coordinate.axis -> t -> t