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TRR and Gc

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This commit is contained in:
Anthony Scemama 2018-02-22 01:38:47 +01:00
parent 4b527c6356
commit 90481d296b
4 changed files with 268 additions and 107 deletions
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99
Basis/TwoElectronRR.ml
View File

@ -20,7 +20,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
=
(* Swap electrons 1 and 2 so that the max angular momentum is on 1 *)
(*
if angMom_a.tot + angMom_b.tot < angMom_c.tot + angMom_d.tot then
hvrr_two_e (angMom_c, angMom_d, angMom_a, angMom_b)
zero_m_array
@ -31,7 +30,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
map_1d map_2d
else
*)
let maxm = angMom_a.tot + angMom_b.tot + angMom_c.tot + angMom_d.tot in
let maxsze = maxm+1 in
@ -51,7 +49,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
match angMom_a.tot with
| 0 -> zero_m_array
| _ ->
let key = Zkey.of_powers (Zkey.Three angMom_a) in
let key = Zkey.of_powers_three angMom_a in
try Zmap.find map_1d key with
| Not_found ->
@ -93,11 +91,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and vrr angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with
match angMom_a.tot, angMom_c.tot with
| (i,0) -> if (i>0) then vrr0 angMom_a
else zero_m_array
| (_,_) ->
let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in
let key = Zkey.of_powers_six angMom_a angMom_c in
try Zmap.find map_2d key with
| Not_found ->
@ -114,15 +112,19 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
expo_inv_q *. (Coordinate.get xyz center_pq)
in
let result = Array.make maxsze 0. in
if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
if axyz > 0 then
begin
let v1 =
vrr angMom_a cm
let am = Powers.decr xyz angMom_a in
let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in
if (abs_float f5 > cutoff) then
let v5 =
vrr am cm
in
for m=0 to maxm-1 do
result.(m) <- f1 *. v1.(m) -. f2 *. v1.(m+1) ;
done;
result.(maxm) <- f1 *. v1.(maxm) ;
result.(m) <- result.(m) -. f5 *. v5.(m+1)
done
end;
if cmxyz > 0 then
begin
@ -143,38 +145,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
result.(maxm) <- result.(maxm) +. f3 *. v3.(maxm)
end
end;
if axyz > 0 then
if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
begin
let am = Powers.decr xyz angMom_a in
let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in
if (abs_float f5 > cutoff) then
let v5 =
vrr am cm
let v1 =
vrr angMom_a cm
in
for m=0 to maxm-1 do
result.(m) <- result.(m) -. f5 *. v5.(m+1)
done
result.(m) <- result.(m) +. f1 *. v1.(m) -. f2 *. v1.(m+1) ;
done;
result.(maxm) <- result.(maxm) +. f1 *. v1.(maxm) ;
end;
result
in Zmap.add map_2d key result;
result
(*
and trr angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with
| (i,0) -> if (i>0) then (vrr0 angMom_a).(0)
else zero_m_array.(0)
| (_,_) ->
(*
let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in
let key = Zkey.of_powers_six angMom_a angMom_c in
try Zmap.find map_2d key with
try (Zmap.find map_2d key).(0) with
| Not_found ->
*)
let result =
let xyz = get_xyz angMom_c in
let axyz = Powers.get xyz angMom_a in
@ -186,19 +181,8 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
Coordinate.get xyz center_qc +. expo_inv_q_over_p *.
(Coordinate.get xyz center_pa)
in
let result =
if abs_float f < cutoff then 0. else
let v1 = trr angMom_a cm in
f *. v1
in
let result =
if axyz < 1 then result else
let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
if abs_float f < cutoff then result else
let am = Powers.decr xyz angMom_a in
let v2 = trr am cm in
result +. f *. v2
in
let result = 0. in
let result =
if cmxyz < 1 then result else
let f = 0.5 *. (float_of_int cmxyz) *. expo_inv_q in
@ -207,6 +191,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let v3 = trr angMom_a cmm in
result +. f *. v3
in
let result =
if abs_float f < cutoff then result else
let v1 = trr angMom_a cm in
result +. f *. v1
in
let result =
if cmxyz < 0 then result else
let f = -. expo_inv_q_over_p in
@ -214,23 +203,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let v4 = trr ap cm in
result +. v4 *. f
in
let result =
if axyz < 1 then result else
let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
if abs_float f < cutoff then result else
let am = Powers.decr xyz angMom_a in
let v2 = trr am cm in
result +. f *. v2
in
result
in
(*
Zmap.add map_2d key result;
*)
Zmap.add map_2d key [|result|];
result
*)
in
let vrr a c =
if maxm < 40 then (vrr a c).(0) else trr a c
in
(** Horizontal recurrence relations *)
and hrr0 angMom_a angMom_b angMom_c =
let rec hrr0 angMom_a angMom_b angMom_c =
match angMom_b.tot with
| 1 ->
@ -238,13 +235,10 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let ap = Powers.incr xyz angMom_a in
let v1 = vrr ap angMom_c in
let f2 = Coordinate.get xyz center_ab in
if (abs_float f2 < cutoff) then v1.(0) else
if (abs_float f2 < cutoff) then v1 else
let v2 = vrr angMom_a angMom_c in
v1.(0) +. f2 *. v2.(0)
| 0 -> (vrr angMom_a angMom_c).(0)
(*
v1 +. f2 *. v2
| 0 -> trr angMom_a angMom_c
*)
| _ ->
let xyz = get_xyz angMom_b in
let bxyz = Powers.get xyz angMom_b in
@ -264,10 +258,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
match (angMom_b.tot, angMom_d.tot) with
| (_,0) ->
if (angMom_b.tot = 0) then
(vrr angMom_a angMom_c).(0)
(*
trr angMom_a angMom_c
*)
vrr angMom_a angMom_c
else
hrr0 angMom_a angMom_b angMom_c
| (_,_) ->

238
Basis/TwoElectronRRVectorized.ml
View File

@ -22,6 +22,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(expo_b, expo_d)
(expo_inv_p, expo_inv_q)
(center_ab, center_cd, center_pq)
(center_pa, center_qc)
map_1d map_2d np nq
=
@ -37,7 +38,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
match angMom_a.tot with
| 0 -> zero_m_array.(m)
| _ ->
let key = Zkey.of_powers (Zkey.Three angMom_a)
let key = Zkey.of_powers_three angMom_a
in
try Zmap.find map_1d.(m) key with
@ -103,8 +104,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (i,0) -> Some (vrr0_v m angMom_a)
| (_,_) ->
let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c))
in
let key = Zkey.of_powers_six angMom_a angMom_c in
try Zmap.find map_2d.(m) key with
| Not_found ->
@ -163,8 +163,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
done;
Some f2
end
else
None
else None
in
let p1 =
@ -330,39 +329,166 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
result
and trr_v angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with
| (i,0) -> Some (vrr0_v 0 angMom_a)
| (_,_) ->
let key = Zkey.of_powers_six angMom_a angMom_c in
try Zmap.find map_2d.(0) key with
| Not_found ->
let result =
let xyz = get_xyz angMom_c in
let axyz = Powers.get xyz angMom_a in
let cm = Powers.decr xyz angMom_c in
let cmxyz = Powers.get xyz cm in
let expo_inv_q_over_p =
Array.mapi (fun l expo_inv_p_l ->
let expo_p_l = 1./.expo_inv_p_l in
Array.mapi (fun k expo_inv_q_k ->
expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p
in
let result = None in
let result =
if cmxyz < 1 then result else
let f = 0.5 *. (float_of_int cmxyz) in
if abs_float f < cutoff then result else
begin
let cmm = Powers.decr xyz cm in
match result, trr_v angMom_a cmm with
| None, None -> None
| Some result, None -> Some result
| None, Some v3 ->
Some (Array.init np (fun l ->
let v3_l = v3.(l) in
Array.mapi (fun k v3_lk ->
expo_inv_q.(k) *. f *. v3_lk) v3_l
) )
| Some result, Some v3 ->
(Array.iteri (fun l v3_l ->
let result_l = result.(l) in
Array.iteri (fun k v3_lk ->
result_l.(k) <- result_l.(k) +.
expo_inv_q.(k) *. f *. v3_lk) v3_l
) v3 ; Some result)
end
in
let result =
match result, trr_v angMom_a cm with
| None, None -> None
| Some result, None -> Some result
| None, Some v1 ->
Some (Array.init np (fun l ->
let v1_l = v1.(l)
and cpa = (center_pa xyz).(l)
and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
in
Array.mapi (fun k v1_lk ->
let cqc = (center_qc xyz).(k) in
(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
) v1_l
) )
| Some result, Some v1 ->
(Array.iteri (fun l v1_l ->
let cpa = (center_pa xyz).(l)
and result_l = result.(l)
and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
in
Array.iteri (fun k v1_lk ->
let cqc = (center_qc xyz).(k) in
result_l.(k) <- result_l.(k) +.
(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
) v1_l
) v1 ; Some result)
in
let result =
if cmxyz < 0 then result else
begin
let ap = Powers.incr xyz angMom_a in
match result, trr_v ap cm with
| None, None -> None
| Some result, None -> Some result
| None, Some v4 ->
Some (Array.init np (fun l ->
let v4_l = v4.(l) in
let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
Array.mapi (fun k v4_lk ->
-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
) )
| Some result, Some v4 ->
(Array.iteri (fun l v4_l ->
let result_l = result.(l) in
Array.iteri (fun k v4_lk ->
let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
result_l.(k) <- result_l.(k)
-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
) v4 ; Some result)
end
in
let result =
if axyz < 1 then result else
let f = 0.5 *. (float_of_int axyz) in
if abs_float f < cutoff then result else
begin
let am = Powers.decr xyz angMom_a in
match result, trr_v am cm with
| None, None -> None
| Some result, None -> Some result
| None, Some v2 ->
Some (Array.init np (fun l ->
let v2_l = v2.(l) in
Array.mapi (fun k v2_lk ->
expo_inv_q.(k) *. f *. v2_lk) v2_l
) )
| Some result, Some v2 ->
(Array.iteri (fun l v2_l ->
let result_l = result.(l) in
Array.iteri (fun k v2_lk ->
result_l.(k) <- result_l.(k) +.
expo_inv_q.(k) *. f *. v2_lk) v2_l
) v2; Some result)
end
in result
in
Zmap.add map_2d.(0) key result;
result
in
let sum matrix =
Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
in
let vrr_v a b =
let v =
if Array.length zero_m_array < 20 then vrr_v 0 a b
else trr_v a b
in
match v with
| None -> 0.
| Some matrix -> sum matrix
in
(** Horizontal recurrence relations *)
and hrr0_v angMom_a angMom_b angMom_c =
let rec hrr0_v angMom_a angMom_b angMom_c =
match angMom_b.tot with
| 0 ->
begin
match (angMom_a.tot, angMom_c.tot) with
| (0,0) -> Array.fold_left (fun accu c ->
accu +. Array.fold_left (+.) 0. c) 0. zero_m_array.(0)
| (_,_) ->
begin
match vrr_v 0 angMom_a angMom_c with
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0.
end
| (0,0) -> sum zero_m_array.(0)
| (_,_) -> vrr_v angMom_a angMom_c
end
| 1 ->
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 with
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0.
in
let v1 = vrr_v ap angMom_c in
if (abs_float f < cutoff) then v1 else
let v2 =
match vrr_v 0 angMom_a angMom_c with
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0.
in
let v2 = vrr_v angMom_a angMom_c in
v1 +. v2 *. f
| _ ->
let xyz = get_xyz angMom_b in
@ -370,25 +496,17 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
if (bxyz < 0) then 0. else
let ap = Powers.incr xyz angMom_a in
let bm = Powers.decr xyz angMom_b in
let h1 =
hrr0_v ap bm angMom_c
in
let h1 = hrr0_v ap bm angMom_c in
let f = Coordinate.get xyz center_ab in
if abs_float f < cutoff then h1 else
let h2 =
hrr0_v angMom_a bm angMom_c
in
let h2 = hrr0_v angMom_a bm angMom_c in
h1 +. h2 *. f
and hrr_v angMom_a angMom_b angMom_c angMom_d =
match (angMom_b.tot, angMom_d.tot) with
| (_,0) -> if angMom_b.tot = 0 then
begin
match vrr_v 0 angMom_a angMom_c with
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0.
end
vrr_v angMom_a angMom_c
else
hrr0_v angMom_a angMom_b angMom_c
| (_,_) ->
@ -568,8 +686,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
match xyz with
| 0 -> Coordinate.get X cpq;
| 1 -> Coordinate.get Y cpq;
| 2 -> Coordinate.get Z cpq;
| _ -> assert false
| _ -> Coordinate.get Z cpq;
)
)
)
@ -578,6 +695,44 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
| Y -> result.(1)
| Z -> result.(2)
in
let center_pa =
let result =
Array.init 3 (fun xyz ->
Array.init np (fun ab ->
let shell_ab = sp.(ab) in
let cpa =
shell_ab.ShellPair.center |- Contracted_shell.center shell_a
in
match xyz with
| 0 -> Coordinate.get X cpa;
| 1 -> Coordinate.get Y cpa;
| _ -> Coordinate.get Z cpa;
)
)
in function
| X -> result.(0)
| Y -> result.(1)
| Z -> result.(2)
in
let center_qc =
let result =
Array.init 3 (fun xyz ->
Array.init nq (fun cd ->
let shell_cd = sq.(cd) in
let cqc =
shell_cd.ShellPair.center |- Contracted_shell.center shell_c
in
match xyz with
| 0 -> Coordinate.get X cqc;
| 1 -> Coordinate.get Y cqc;
| _ -> Coordinate.get Z cqc;
)
)
in function
| X -> result.(0)
| Y -> result.(1)
| Z -> result.(2)
in
let zero_m_array =
let result =
Array.init (maxm+1) (fun _ ->
@ -648,8 +803,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
if (np+nq> 24) then
(
let schwartz_p =
let key = Zkey.of_powers (Zkey.Twelve
(angMom_a, angMom_b, angMom_a, angMom_b) )
let key = Zkey.of_powers_twelve
angMom_a angMom_b angMom_a angMom_b
in
match schwartz_p with
| None -> 1.
@ -657,8 +812,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
if schwartz_p < cutoff then raise NullQuartet;
let schwartz_q =
let key = Zkey.of_powers (Zkey.Twelve
(angMom_c, angMom_d, angMom_c, angMom_d) )
let key = Zkey.of_powers_twelve
angMom_c angMom_d angMom_c angMom_d
in
match schwartz_q with
| None -> 1.
@ -674,6 +829,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(expo_inv_p, expo_inv_q)
(shell_p.ContractedShellPair.center_ab,
shell_q.ContractedShellPair.center_ab, center_pq)
(center_pa, center_qc)
map_1d map_2d np nq
in
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)

16
Utils/Zkey.ml
View File

@ -47,6 +47,22 @@ type kind =
| Nine of (Powers.t * Powers.t * Powers.t)
| Twelve of (Powers.t * Powers.t * Powers.t * Powers.t)
let of_powers_three { x=a ; y=b ; z=c ; _ } = of_int a <+ b <+ c
let of_powers_six { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ } =
of_int a << b << c << d << e << f
let of_powers_twelve { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ }
{ x=g ; y=h ; z=i ; _ } { x=j ; y=k ; z=l ; _ } =
of_int a << b << c << d << e << f
<| g << h << i << j << k << l
let of_powers_nine { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ }
{ x=g ; y=h ; z=i ; _ } =
of_int a << b << c << d << e << f
<| g << h << i
let of_powers a =
match a with
| Three { x=a ; y=b ; z=c ; _ } -> of_int a <+ b <+ c

4
run_integrals.ml
View File

@ -13,10 +13,8 @@ let speclist = [
]
let run ~out =
(*
let gc = Gc.get () in
Gc.set { gc with minor_heap_size=(262144 / 16) };
*)
Gc.set { gc with space_overhead = 1000 };
let out_file =
match out with
| None -> raise (Invalid_argument "Output file should be specified with -o")