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Merge branch 'tuples'
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commit
e3aecbff7d
@ -397,3 +397,8 @@ let xto_file ~filename basis =
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*)
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*)
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@ -2,7 +2,6 @@ open Util
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open Constants
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open Constants
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let cutoff2 = cutoff *. cutoff
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let cutoff2 = cutoff *. cutoff
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let debug = false
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exception NullQuartet
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exception NullQuartet
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@ -37,6 +36,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
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(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
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end;
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end;
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<<<<<<< HEAD
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(** Vertical recurrence relations *)
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(** Vertical recurrence relations *)
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let rec vrr0 angMom_a totAngMom_a =
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let rec vrr0 angMom_a totAngMom_a =
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if debug then
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if debug then
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@ -44,6 +44,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let (x,y,z) = angMom_a in
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let (x,y,z) = angMom_a in
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Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
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Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
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end;
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end;
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match totAngMom_a with
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match totAngMom_a with
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| 0 -> zero_m_array
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| 0 -> zero_m_array
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| _ ->
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| _ ->
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@ -97,34 +98,32 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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match (totAngMom_a, totAngMom_c) with
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match (totAngMom_a, totAngMom_c) with
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| (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
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| (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
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| (_,_) ->
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| (_,_) ->
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let maxsze = maxm+1 in
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
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try Zmap.find map_2d key with
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try Zmap.find map_2d key with
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| Not_found ->
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| Not_found ->
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let result =
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let result =
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let am, cm, cmm, axyz, cxyz, xyz =
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let am, cm, cmm, axyz, cmxyz, xyz =
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_cx, angMom_cy, angMom_cz = angMom_c in
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and angMom_cx, angMom_cy, angMom_cz = angMom_c in
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if (angMom_cz > 0) then
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match angMom_c with
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(angMom_ax, angMom_ay, angMom_az-1),
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| (_,0,0) -> (* 321_984 *)
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(angMom_cx, angMom_cy, angMom_cz-1),
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(angMom_ax-1, angMom_ay, angMom_az),
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(angMom_cx, angMom_cy, angMom_cz-2),
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(angMom_cx-1, angMom_cy, angMom_cz),
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angMom_az,angMom_cz, 2
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(angMom_cx-2, angMom_cy, angMom_cz),
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else if (angMom_cy > 0) then
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angMom_ax,angMom_cx-1, 0
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(angMom_ax, angMom_ay-1, angMom_az),
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| (_,_,0) -> (* 612_002 *)
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(angMom_cx, angMom_cy-1, angMom_cz),
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(angMom_ax, angMom_ay-1, angMom_az),
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(angMom_cx, angMom_cy-2, angMom_cz),
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(angMom_cx, angMom_cy-1, angMom_cz),
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angMom_ay,angMom_cy, 1
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(angMom_cx, angMom_cy-2, angMom_cz),
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else
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angMom_ay,angMom_cy-1, 1
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(angMom_ax-1, angMom_ay, angMom_az),
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| _ -> (* 1_067_324 *)
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(angMom_cx-1, angMom_cy, angMom_cz),
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(angMom_ax, angMom_ay, angMom_az-1),
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(angMom_cx-2, angMom_cy, angMom_cz),
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(angMom_cx, angMom_cy, angMom_cz-1),
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angMom_ax,angMom_cx, 0
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(angMom_cx, angMom_cy, angMom_cz-2),
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angMom_az,angMom_cz-1, 2
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in
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in
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(*
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if cmxyz < 0 then empty else
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if cxyz < 1 then empty else
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*)
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let f1 =
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let f1 =
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-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
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-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
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in
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in
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@ -140,9 +139,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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in
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in
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let result =
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let result =
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if cxyz < 2 then result else
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if cmxyz < 1 then result else
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let f3 =
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let f3 =
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(float_of_int (cxyz-1)) *. expo_inv_q *. 0.5
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(float_of_int cmxyz) *. expo_inv_q *. 0.5
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in
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in
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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(
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(
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@ -154,7 +153,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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)
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)
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in
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in
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let result =
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let result =
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if axyz < 1 || cxyz < 1 then result else
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if (axyz < 1) || (cmxyz < 0) then result else
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let f5 =
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let f5 =
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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in
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in
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@ -214,10 +213,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_bx, angMom_by, angMom_bz = angMom_b in
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and angMom_bx, angMom_by, angMom_bz = angMom_b in
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let bxyz, xyz =
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let bxyz, xyz =
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match angMom_b with
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match angMom_b with
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| (_,_,1) -> angMom_bz, 2
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| (_,0,0) -> angMom_bx, 0
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| (_,1,_) -> angMom_by, 1
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| (_,_,0) -> angMom_by, 1
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| _ -> angMom_bx, 0
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| (_,_,_) -> angMom_bz, 2
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in
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in
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if (bxyz < 1) then 0. else
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if (bxyz < 1) then 0. else
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let ap, bm =
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let ap, bm =
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