LCPQ/QCaml
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Swapping of 2 electrons for HRR

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This commit is contained in:
Anthony Scemama 2018-02-09 10:49:27 +01:00
parent e148515f91
commit 7bcc910edf
3 changed files with 255 additions and 239 deletions
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491
Basis/TwoElectronRR.ml
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@ -8,13 +8,13 @@ let cutoff2 = cutoff *. cutoff
exception NullQuartet
(** Horizontal and Vertical Recurrence Relations (HVRR) *)
let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(totAngMom_a_in, totAngMom_b_in, totAngMom_c_in, totAngMom_d_in)
(maxm, zero_m_array)
(expo_b, expo_d)
(expo_inv_p, expo_inv_q)
(center_ab, center_cd, center_pq)
map_1d map_2d
map_1d map_2d map_1d' map_2d'
=
let maxsze = maxm+1 in
@ -23,276 +23,287 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and totAngMom_c = Angular_momentum.to_int totAngMom_c_in
and totAngMom_d = Angular_momentum.to_int totAngMom_d_in
in
let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
let empty = Array.make (maxm+1) 0.
in
if debug then begin
Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
let (x,y,z) = angMom_a in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_b in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_c in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_d in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
expo_inv_p expo_inv_q
(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
(Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2)
(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
end;
(** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a =
if debug then
begin
let (x,y,z) = angMom_a in
Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
end;
(* Swap electrons 1 and 2 so that the max angular momentum is on 1 *)
if (totAngMom_a+totAngMom_b < totAngMom_c+totAngMom_d) then
hvrr_two_e (angMom_c, angMom_d, angMom_a, angMom_b)
(totAngMom_c_in, totAngMom_d_in, totAngMom_a_in, totAngMom_b_in)
(maxm, zero_m_array)
(expo_d, expo_b)
(expo_inv_q, expo_inv_p)
(center_cd, center_ab, (Coordinate.neg center_pq) )
map_1d' map_2d' map_1d map_2d
else
let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
let empty = Array.make (maxm+1) 0.
in
if debug then begin
Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
let (x,y,z) = angMom_a in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_b in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_c in Printf.printf "%d %d %d\n" x y z;
let (x,y,z) = angMom_d in Printf.printf "%d %d %d\n" x y z;
Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
expo_inv_p expo_inv_q
(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
(Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2)
(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
end;
match totAngMom_a with
| 0 -> zero_m_array
| _ ->
let key = Zkey.of_int_tuple (Zkey.Three angMom_a) in
(** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a =
if debug then
begin
let (x,y,z) = angMom_a in
Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
end;
try Zmap.find map_1d 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, 0
| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1
| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
in
if amxyz < 0 then empty else
let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz)
and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
match totAngMom_a with
| 0 -> zero_m_array
| _ ->
let key = Zkey.of_int_tuple (Zkey.Three angMom_a) in
try Zmap.find map_1d 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, 0
| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1
| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
in
if amxyz < 1 then
let v1 =
vrr0 am (totAngMom_a-1)
if amxyz < 0 then empty else
let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz)
and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in
Array.init maxsze (fun m ->
if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
else
let v3 =
vrr0 amm (totAngMom_a-2)
in
let v1 =
vrr0 am (totAngMom_a-1)
in
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
Array.init maxsze (fun m ->
(if m = maxm then 0. else
(f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
+. f3 *. (v3.(m) +. if m = maxm then 0. else
expo_inv_p *. v3.(m+1))
)
in Zmap.add map_1d key result;
result
if amxyz < 1 then
let v1 =
vrr0 am (totAngMom_a-1)
in
Array.init maxsze (fun m ->
if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
else
let v3 =
vrr0 amm (totAngMom_a-2)
in
let v1 =
vrr0 am (totAngMom_a-1)
in
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
Array.init maxsze (fun m ->
(if m = maxm then 0. else
(f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
+. f3 *. (v3.(m) +. if m = maxm then 0. else
expo_inv_p *. v3.(m+1))
)
in Zmap.add map_1d key result;
result
and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c
angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz
end;
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c
angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz
end;
match (totAngMom_a, totAngMom_c) with
| (i,0) -> if (i>0) then
vrr0 angMom_a totAngMom_a
match (totAngMom_a, totAngMom_c) with
| (i,0) -> if (i>0) then
vrr0 angMom_a totAngMom_a
(*
OneElectronRR.hvrr_one_e (angMom_a, angMom_b) (totAngMom_a_in, totAngMom_b_in)
(maxm, zero_m_array) (expo_b) (expo_inv_p) (center_ab, center_pq, center_ab)
map_1d
*)
else zero_m_array
| (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
else zero_m_array
| (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
try Zmap.find map_2d key with
| Not_found ->
let result =
let am, cm, cmm, axyz, cmxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with
| (_,0,0) -> (* 321_984 *)
(angMom_ax-1, angMom_ay, angMom_az),
(angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx-1, 0
| (_,_,0) -> (* 612_002 *)
(angMom_ax, angMom_ay-1, angMom_az),
(angMom_cx, angMom_cy-1, angMom_cz),
(angMom_cx, angMom_cy-2, angMom_cz),
angMom_ay,angMom_cy-1, 1
| _ -> (* 1_067_324 *)
(angMom_ax, angMom_ay, angMom_az-1),
(angMom_cx, angMom_cy, angMom_cz-1),
(angMom_cx, angMom_cy, angMom_cz-2),
angMom_az,angMom_cz-1, 2
in
if cmxyz < 0 then empty else
let f1 =
-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
try Zmap.find map_2d key with
| Not_found ->
let result =
let am, cm, cmm, axyz, cmxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with
| (_,0,0) -> (* 321_984 *)
(angMom_ax-1, angMom_ay, angMom_az),
(angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx-1, 0
| (_,_,0) -> (* 612_002 *)
(angMom_ax, angMom_ay-1, angMom_az),
(angMom_cx, angMom_cy-1, angMom_cz),
(angMom_cx, angMom_cy-2, angMom_cz),
angMom_ay,angMom_cy-1, 1
| _ -> (* 1_067_324 *)
(angMom_ax, angMom_ay, angMom_az-1),
(angMom_cx, angMom_cy, angMom_cz-1),
(angMom_cx, angMom_cy, angMom_cz-2),
angMom_az,angMom_cz-1, 2
in
let f2 =
expo_inv_q *. (Coordinate.coord center_pq xyz)
in
let result = empty in
let result =
if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then result else
let v1 =
vrr angMom_a cm totAngMom_a (totAngMom_c-1)
in
Array.init maxsze (fun m -> result.(m) +.
f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
in
let result =
if cmxyz < 1 then result else
let f3 =
(float_of_int cmxyz) *. expo_inv_q *. 0.5
in
if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
(
let v3 =
vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
in
Array.init maxsze (fun m -> result.(m) +.
f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
)
in
let result =
if (axyz < 1) || (cmxyz < 0) then result else
let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in
if (abs_float f5 < cutoff) then result else
let v5 =
vrr am cm (totAngMom_a-1) (totAngMom_c-1)
if cmxyz < 0 then empty else
let f1 =
-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
in
let f2 =
expo_inv_q *. (Coordinate.coord center_pq xyz)
in
let result = empty in
let result =
if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then result else
let v1 =
vrr angMom_a cm totAngMom_a (totAngMom_c-1)
in
Array.init (maxsze) (fun m ->
result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
in
result
in Zmap.add map_2d key result;
result
Array.init maxsze (fun m -> result.(m) +.
f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
in
let result =
if cmxyz < 1 then result else
let f3 =
(float_of_int cmxyz) *. expo_inv_q *. 0.5
in
if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
(
let v3 =
vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
in
Array.init maxsze (fun m -> result.(m) +.
f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
)
in
let result =
if (axyz < 1) || (cmxyz < 0) then result else
let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in
if (abs_float f5 < cutoff) then result else
let v5 =
vrr am cm (totAngMom_a-1) (totAngMom_c-1)
in
Array.init (maxsze) (fun m ->
result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
in
result
in Zmap.add map_2d key result;
result
(** Horizontal recurrence relations *)
and hrr0 angMom_a angMom_b angMom_c
totAngMom_a totAngMom_b totAngMom_c =
(** Horizontal recurrence relations *)
and hrr0 angMom_a angMom_b angMom_c
totAngMom_a totAngMom_b totAngMom_c =
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
end;
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
end;
match totAngMom_b with
| 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
| 1 ->
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| _ -> (angMom_ax,angMom_ay,angMom_az+1), 2
in
let v1 =
vrr ap angMom_c (totAngMom_a+1) totAngMom_c
in
let f2 =
(Coordinate.coord center_ab xyz)
in
if (abs_float f2 < cutoff) then v1.(0) else
let v2 =
vrr angMom_a angMom_c totAngMom_a totAngMom_c
match totAngMom_b with
| 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
| 1 ->
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| _ -> (angMom_ax,angMom_ay,angMom_az+1), 2
in
v1.(0) +. f2 *. v2.(0)
| _ ->
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b in
let bxyz, xyz =
match angMom_b with
| (_,0,0) -> angMom_bx, 0
| (_,_,0) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
in
if (bxyz < 1) then 0. else
let ap, bm =
match xyz with
| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
in
let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
let v1 =
vrr ap angMom_c (totAngMom_a+1) totAngMom_c
in
let f2 =
(Coordinate.coord center_ab xyz)
in
if (abs_float f2 < cutoff) then v1.(0) else
let v2 =
vrr angMom_a angMom_c totAngMom_a totAngMom_c
in
v1.(0) +. f2 *. v2.(0)
| _ ->
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b in
let bxyz, xyz =
match angMom_b with
| (_,0,0) -> angMom_bx, 0
| (_,_,0) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
in
if (bxyz < 1) then 0. else
let ap, bm =
match xyz with
| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
in
let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in
let f2 =
(Coordinate.coord center_ab xyz)
in
if (abs_float f2 < cutoff) then h1 else
let h2 =
hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in
h1 +. f2 *. h2
and hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_bx, angMom_by, angMom_bz = angMom_b in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
let angMom_dx, angMom_dy, angMom_dz = angMom_d in
Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
angMom_dx angMom_dy angMom_dz
end;
match (totAngMom_b, totAngMom_d) with
| (_,0) -> if (totAngMom_b = 0) then
(vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
else
hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) ->
let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
let cp, dm, xyz =
match angMom_d with
| (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in
let h1 =
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
in
let f2 = Coordinate.coord center_cd xyz in
if (abs_float f2 < cutoff) then h1 else
let h2 =
hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
hrr angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in
h1 +. f2 *. h2
and hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_bx, angMom_by, angMom_bz = angMom_b in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
let angMom_dx, angMom_dy, angMom_dz = angMom_d in
Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
angMom_dx angMom_dy angMom_dz
end;
match (totAngMom_b, totAngMom_d) with
| (_,0) -> if (totAngMom_b = 0) then
(vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
else
hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) ->
let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
let cp, dm, xyz =
match angMom_d with
| (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in
let h1 =
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
in
let f2 = Coordinate.coord center_cd xyz in
if (abs_float f2 < cutoff) then h1 else
let h2 =
hrr angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in
h1 +. f2 *. h2
in
hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
in
hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
@ -362,6 +373,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let d = shell_q.(cd).ShellPair.j in
let map_1d = Zmap.create (4*maxm) in
let map_2d = Zmap.create (Array.length class_indices) in
let map_1d' = Zmap.create (4*maxm) in
let map_2d' = Zmap.create (Array.length class_indices) in
let norm_coef_scale_q = shell_q.(cd).ShellPair.norm_coef_scale in
let norm_coef_scale =
Array.map (fun v1 ->
@ -435,7 +448,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d)
(shell_p.(ab).ShellPair.expo_inv, shell_q.(cd).ShellPair.expo_inv)
(shell_p.(ab).ShellPair.center_ab, shell_q.(cd).ShellPair.center_ab, center_pq)
map_1d map_2d
map_1d map_2d map_1d' map_2d'
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
with NullQuartet -> ()

2
Utils/Coordinate.ml
View File

@ -54,6 +54,8 @@ let (|-), (|+) =
)
let neg a = -1. |. a
let rec dot p q =
match (p,q) with
| Bohr (x,y,z), Bohr (x',y',z') -> x*.x' +. y*.y' +. z*.z'

1
Utils/Coordinate.mli
View File

@ -7,6 +7,7 @@ val of_3_floats : float -> float -> float -> [< `Angstrom | `Bohr ] -> t
val ( |. ) : float -> t -> t
val ( |- ) : t -> t -> t
val ( |+ ) : t -> t -> t
val neg : t -> t
val dot : t -> t -> float
val norm : t -> float
val to_string : t -> string