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Cleaned TwoElectronRRVectorized.ml
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@ -7,7 +7,8 @@ module Zm = struct
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let name = "Electron repulsion integrals"
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let name = "Electron repulsion integrals"
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let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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let zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq =
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let expo_pq_inv = expo_p_inv +. expo_q_inv in
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assert (expo_pq_inv <> 0.);
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assert (expo_pq_inv <> 0.);
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let norm_pq_sq =
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let norm_pq_sq =
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if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
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if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
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@ -17,7 +17,8 @@ module Fis = FourIdxStorage
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module type Zero_mType =
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module type Zero_mType =
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sig
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sig
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val name : string
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val name : string
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val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
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val zero_m : maxm:int -> expo_p_inv:float -> expo_q_inv:float ->
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norm_pq_sq:float -> float array
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end
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end
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@ -11,7 +11,8 @@ module type Zero_mType =
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val name : string
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val name : string
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(** Name of the kind of integrals, for printing purposes. *)
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(** Name of the kind of integrals, for printing purposes. *)
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val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
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val zero_m : maxm:int -> expo_p_inv:float -> expo_q_inv:float ->
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norm_pq_sq:float -> float array
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(** The returned float array contains all the {% $(00|00)^m$ %} values, where
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(** The returned float array contains all the {% $(00|00)^m$ %} values, where
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[m] is the index of the array.
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[m] is the index of the array.
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@ -21,8 +21,8 @@ type four_idx_intermediates =
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{
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{
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expo_b : float ;
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expo_b : float ;
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expo_d : float ;
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expo_d : float ;
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expo_inv_p : float ;
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expo_p_inv : float ;
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expo_inv_q : float ;
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expo_q_inv : float ;
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center_ab : Co.t ;
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center_ab : Co.t ;
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center_cd : Co.t ;
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center_cd : Co.t ;
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center_pq : Co.t ;
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center_pq : Co.t ;
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@ -41,8 +41,8 @@ let rec hvrr_two_e
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let abcd = {
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let abcd = {
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expo_b = abcd.expo_d ;
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expo_b = abcd.expo_d ;
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expo_d = abcd.expo_b ;
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expo_d = abcd.expo_b ;
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expo_inv_p = abcd.expo_inv_q ;
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expo_p_inv = abcd.expo_q_inv ;
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expo_inv_q = abcd.expo_inv_p ;
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expo_q_inv = abcd.expo_p_inv ;
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center_ab = abcd.center_cd ;
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center_ab = abcd.center_cd ;
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center_cd = abcd.center_ab ;
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center_cd = abcd.center_ab ;
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center_pq = Co.neg abcd.center_pq ;
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center_pq = Co.neg abcd.center_pq ;
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@ -67,8 +67,8 @@ let rec hvrr_two_e
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| _ -> Co.Z
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| _ -> Co.Z
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in
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in
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let expo_inv_p = abcd.expo_inv_p
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let expo_p_inv = abcd.expo_p_inv
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and expo_inv_q = abcd.expo_inv_q
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and expo_q_inv = abcd.expo_q_inv
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and center_ab = abcd.center_ab
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and center_ab = abcd.center_ab
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and center_cd = abcd.center_cd
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and center_cd = abcd.center_cd
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and center_pq = abcd.center_pq
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and center_pq = abcd.center_pq
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@ -89,8 +89,8 @@ let rec hvrr_two_e
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let am = Po.decr xyz angMom_a in
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let am = Po.decr xyz angMom_a in
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let amxyz = Po.get xyz am in
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let amxyz = Po.get xyz am in
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let f1 = expo_inv_p *. Co.get xyz center_pq
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let f1 = expo_p_inv *. Co.get xyz center_pq
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and f2 = abcd.expo_b *. expo_inv_p *. Co.get xyz center_ab
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and f2 = abcd.expo_b *. expo_p_inv *. Co.get xyz center_ab
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in
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in
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let result = Array.create_float (maxsze - angMom_a.Po.tot) in
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let result = Array.create_float (maxsze - angMom_a.Po.tot) in
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if amxyz = 0 then
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if amxyz = 0 then
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@ -104,10 +104,10 @@ let rec hvrr_two_e
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let amm = Po.decr xyz am in
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let amm = Po.decr xyz am in
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let v3 = vrr0 amm in
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let v3 = vrr0 amm in
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let v1 = vrr0 am in
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let v1 = vrr0 am in
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let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
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let f3 = (float_of_int amxyz) *. expo_p_inv *. 0.5 in
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Array.iteri (fun m _ ->
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Array.iteri (fun m _ ->
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result.(m) <- f1 *. v1.(m+1) -. f2 *. v1.(m)
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result.(m) <- f1 *. v1.(m+1) -. f2 *. v1.(m)
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+. f3 *. (v3.(m) +. expo_inv_p *. v3.(m+1)) ) result
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+. f3 *. (v3.(m) +. expo_p_inv *. v3.(m+1)) ) result
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end;
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end;
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result
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result
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in Zmap.add map_1d key result;
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in Zmap.add map_1d key result;
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@ -132,16 +132,16 @@ let rec hvrr_two_e
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let axyz = Po.get xyz angMom_a in
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let axyz = Po.get xyz angMom_a in
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let f1 =
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let f1 =
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-. abcd.expo_d *. expo_inv_q *. Co.get xyz center_cd
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-. abcd.expo_d *. expo_q_inv *. Co.get xyz center_cd
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and f2 =
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and f2 =
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expo_inv_q *. Co.get xyz center_pq
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expo_q_inv *. Co.get xyz center_pq
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in
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in
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let result = Array.make (maxsze - angMom_a.Po.tot - angMom_c.Po.tot) 0. in
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let result = Array.make (maxsze - angMom_a.Po.tot - angMom_c.Po.tot) 0. in
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if axyz > 0 then
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if axyz > 0 then
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begin
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begin
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let am = Po.decr xyz angMom_a in
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let am = Po.decr xyz angMom_a in
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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_p_inv *. expo_q_inv *. 0.5
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in
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in
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if (abs_float f5 > cutoff) then
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if (abs_float f5 > cutoff) then
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let v5 =
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let v5 =
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@ -153,10 +153,10 @@ let rec hvrr_two_e
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if cmxyz > 0 then
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if cmxyz > 0 then
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begin
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begin
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let f3 =
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let f3 =
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(float_of_int cmxyz) *. expo_inv_q *. 0.5
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(float_of_int cmxyz) *. expo_q_inv *. 0.5
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in
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in
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if (abs_float f3 > cutoff) ||
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if (abs_float f3 > cutoff) ||
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(abs_float (f3 *. expo_inv_q) > cutoff) then
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(abs_float (f3 *. expo_q_inv) > cutoff) then
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begin
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begin
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let v3 =
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let v3 =
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let cmm = Po.decr xyz cm in
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let cmm = Po.decr xyz cm in
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@ -164,7 +164,7 @@ let rec hvrr_two_e
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in
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in
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Array.iteri (fun m _ ->
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Array.iteri (fun m _ ->
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result.(m) <- result.(m) +.
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result.(m) <- result.(m) +.
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f3 *. (v3.(m) +. expo_inv_q *. v3.(m+1)) ) result
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f3 *. (v3.(m) +. expo_q_inv *. v3.(m+1)) ) result
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end
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end
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end;
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end;
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if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
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if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
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@ -196,7 +196,7 @@ let rec hvrr_two_e
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let cm = Po.decr xyz angMom_c in
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let cm = Po.decr xyz angMom_c in
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let cmxyz = Po.get xyz cm in
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let cmxyz = Po.get xyz cm in
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let expo_inv_q_over_p = expo_inv_q /. expo_inv_p in
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let expo_inv_q_over_p = expo_q_inv /. expo_p_inv in
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let f =
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let f =
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Co.get xyz center_qc +. expo_inv_q_over_p *.
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Co.get xyz center_qc +. expo_inv_q_over_p *.
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Co.get xyz center_pa
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Co.get xyz center_pa
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@ -205,7 +205,7 @@ let rec hvrr_two_e
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let result =
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let result =
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if cmxyz < 1 then result else
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if cmxyz < 1 then result else
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let f = 0.5 *. (float_of_int cmxyz) *. expo_inv_q in
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let f = 0.5 *. (float_of_int cmxyz) *. expo_q_inv in
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if abs_float f < cutoff then 0. else
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if abs_float f < cutoff then 0. else
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let cmm = Po.decr xyz cm in
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let cmm = Po.decr xyz cm in
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let v3 = trr angMom_a cmm in
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let v3 = trr angMom_a cmm in
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@ -225,7 +225,7 @@ let rec hvrr_two_e
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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 then result else
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
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let f = 0.5 *. (float_of_int axyz) *. expo_q_inv in
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if abs_float f < cutoff then result else
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if abs_float f < cutoff then result else
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let am = Po.decr xyz angMom_a in
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let am = Po.decr xyz angMom_a in
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let v2 = trr am cm in
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let v2 = trr am cm in
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@ -332,16 +332,15 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t
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and sp_cd = Pspc.shell_pair_q spc
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and sp_cd = Pspc.shell_pair_q spc
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in
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in
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let expo_inv_p = Psp.exponent_inv sp_ab
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let expo_p_inv = Psp.exponent_inv sp_ab
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in
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in
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let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
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let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
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let norm_pq_sq = Co.dot center_pq center_pq in
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let norm_pq_sq = Co.dot center_pq center_pq in
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let expo_inv_q = Psp.exponent_inv sp_cd in
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let expo_q_inv = Psp.exponent_inv sp_cd in
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let expo_pq_inv = expo_inv_p +. expo_inv_q in
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let zero_m_array =
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let zero_m_array =
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
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in
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in
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begin
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begin
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@ -382,7 +381,7 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t
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let coef_prod = coef_prod *. norm in
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let coef_prod = coef_prod *. norm in
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let abcd = {
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let abcd = {
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expo_b ; expo_d ; expo_inv_p ; expo_inv_q ;
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expo_b ; expo_d ; expo_p_inv ; expo_q_inv ;
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center_ab ; center_cd ; center_pq ;
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center_ab ; center_cd ; center_pq ;
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center_pa ; center_qc ; zero_m_array ;
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center_pa ; center_qc ; zero_m_array ;
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} in
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} in
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@ -444,16 +443,15 @@ let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple :
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and sp_cd = Pspc.shell_pair_q spc
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and sp_cd = Pspc.shell_pair_q spc
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in
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in
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let expo_inv_p = Psp.exponent_inv sp_ab
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let expo_p_inv = Psp.exponent_inv sp_ab
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in
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in
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let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
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let center_pq = Co.(Psp.center sp_ab |- Psp.center sp_cd) in
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let norm_pq_sq = Co.dot center_pq center_pq in
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let norm_pq_sq = Co.dot center_pq center_pq in
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let expo_inv_q = Psp.exponent_inv sp_cd in
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let expo_q_inv = Psp.exponent_inv sp_cd in
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let expo_pq_inv = expo_inv_p +. expo_inv_q in
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let zero_m_array =
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let zero_m_array =
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
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in
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in
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begin
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begin
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@ -494,7 +492,7 @@ let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple :
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let coef_prod = coef_prod *. norm in
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let coef_prod = coef_prod *. norm in
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let abcd = {
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let abcd = {
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expo_b ; expo_d ; expo_inv_p ; expo_inv_q ;
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expo_b ; expo_d ; expo_p_inv ; expo_q_inv ;
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center_ab ; center_cd ; center_pq ;
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center_ab ; center_cd ; center_pq ;
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center_pa ; center_qc ; zero_m_array ;
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center_pa ; center_qc ; zero_m_array ;
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} in
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} in
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@ -23,17 +23,36 @@ let at_least_one_valid arr =
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Array.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false
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Array.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false
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with Found -> true
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with Found -> true
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type fou_idx_intermediate =
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{
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expo_b : float array;
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expo_d : float array;
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expo_p_inv : float array;
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expo_q_inv : float array;
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center_ab : Co.t ;
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center_cd : Co.t ;
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center_pq : Co.axis -> float array array;
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center_pa : Co.axis -> float array;
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center_qc : Co.axis -> float array;
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zero_m_array : float array array array;
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}
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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zero_m_array
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abcd map_1d map_2d np nq
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(expo_b, expo_d)
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(expo_inv_p, expo_inv_q)
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(center_ab, center_cd, center_pq)
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(center_pa, center_qc)
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map_1d map_2d np nq
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=
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=
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let expo_p_inv = abcd.expo_p_inv
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and expo_q_inv = abcd.expo_q_inv
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and center_ab = abcd.center_ab
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and center_cd = abcd.center_cd
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and center_pq = abcd.center_pq
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in
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let zero_m_array = abcd.zero_m_array in
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let maxm = Array.length zero_m_array - 1 in
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let maxm = Array.length zero_m_array - 1 in
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let get_xyz angMom =
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let get_xyz angMom =
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@ -62,10 +81,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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begin
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begin
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if abs_float cab >= cutoff then
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if abs_float cab >= cutoff then
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let expo_b = abcd.expo_b in
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Array.iteri (fun m result_m ->
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Array.iteri (fun m result_m ->
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let v0 = v_am.(m) in
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let v0 = v_am.(m) in
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Array.iteri (fun l result_ml ->
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Array.iteri (fun l result_ml ->
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let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab
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let f0 = -. expo_b.(l) *. expo_p_inv.(l) *. cab
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and v0_l = v0.(l)
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and v0_l = v0.(l)
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in
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in
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Array.iteri (fun k v0_lk ->
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Array.iteri (fun k v0_lk ->
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@ -87,14 +107,14 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
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+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
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) p0_l
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) p0_l
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) result
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) result
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) expo_inv_p
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) expo_p_inv
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else
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else
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begin
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begin
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let amm = Po.decr xyz am in
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let amm = Po.decr xyz am in
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let amxyz = float_of_int amxyz in
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let amxyz = float_of_int amxyz in
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let v_amm = vrr0_v amm in
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let v_amm = vrr0_v amm in
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Array.iteri (fun l expo_inv_p_l ->
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Array.iteri (fun l expo_inv_p_l ->
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||||||
let f = amxyz *. expo_inv_p.(l) *. 0.5
|
let f = amxyz *. expo_p_inv.(l) *. 0.5
|
||||||
and center_pq_xyz_l = (center_pq xyz).(l)
|
and center_pq_xyz_l = (center_pq xyz).(l)
|
||||||
in
|
in
|
||||||
Array.iteri (fun m result_m ->
|
Array.iteri (fun m result_m ->
|
||||||
@ -111,7 +131,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
|
f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
|
||||||
) p0.(l)
|
) p0.(l)
|
||||||
) result
|
) result
|
||||||
) expo_inv_p
|
) expo_p_inv
|
||||||
end;
|
end;
|
||||||
result
|
result
|
||||||
in
|
in
|
||||||
@ -139,8 +159,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
let f = -. (Co.get xyz center_cd) in
|
let f = -. (Co.get xyz center_cd) in
|
||||||
|
|
||||||
let f1 =
|
let f1 =
|
||||||
|
let expo_d = abcd.expo_d in
|
||||||
Array.init nq (fun k ->
|
Array.init nq (fun k ->
|
||||||
let x = expo_d.(k) *. expo_inv_q.(k) *. f in
|
let x = expo_d.(k) *. expo_q_inv.(k) *. f in
|
||||||
if ( (not !do_compute) && (abs_float x > cutoff) ) then
|
if ( (not !do_compute) && (abs_float x > cutoff) ) then
|
||||||
do_compute := true;
|
do_compute := true;
|
||||||
x)
|
x)
|
||||||
@ -163,7 +184,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
Array.init np (fun l ->
|
Array.init np (fun l ->
|
||||||
let cpq_l = (center_pq xyz).(l) in
|
let cpq_l = (center_pq xyz).(l) in
|
||||||
Array.init nq (fun k ->
|
Array.init nq (fun k ->
|
||||||
let x = expo_inv_q.(k) *. cpq_l.(k) in
|
let x = expo_q_inv.(k) *. cpq_l.(k) in
|
||||||
if (!do_compute) then x
|
if (!do_compute) then x
|
||||||
else (if abs_float x > cutoff then do_compute := true ; x)
|
else (if abs_float x > cutoff then do_compute := true ; x)
|
||||||
) )
|
) )
|
||||||
@ -212,7 +233,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
let fcm = (float_of_int (cxyz-1)) *. 0.5 in
|
let fcm = (float_of_int (cxyz-1)) *. 0.5 in
|
||||||
let f1 =
|
let f1 =
|
||||||
Array.init nq (fun k ->
|
Array.init nq (fun k ->
|
||||||
let x = fcm *. expo_inv_q.(k) in
|
let x = fcm *. expo_q_inv.(k) in
|
||||||
if (!do_compute) then x
|
if (!do_compute) then x
|
||||||
else (if abs_float x > cutoff then do_compute := true ; x)
|
else (if abs_float x > cutoff then do_compute := true ; x)
|
||||||
)
|
)
|
||||||
@ -240,7 +261,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
let v3 =
|
let v3 =
|
||||||
let f2 =
|
let f2 =
|
||||||
Array.init nq (fun k ->
|
Array.init nq (fun k ->
|
||||||
let x = expo_inv_q.(k) *. f1.(k) in
|
let x = expo_q_inv.(k) *. f1.(k) in
|
||||||
if (!do_compute) then x
|
if (!do_compute) then x
|
||||||
else (if abs_float x > cutoff then do_compute := true ; x)
|
else (if abs_float x > cutoff then do_compute := true ; x)
|
||||||
)
|
)
|
||||||
@ -334,12 +355,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
| Some p2 -> p2
|
| Some p2 -> p2
|
||||||
in
|
in
|
||||||
for l=0 to np-1 do
|
for l=0 to np-1 do
|
||||||
let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
|
let fa = (float_of_int axyz) *. expo_p_inv.(l) *. 0.5 in
|
||||||
let p2_l = p2.(l)
|
let p2_l = p2.(l)
|
||||||
and v_l = v.(l)
|
and v_l = v.(l)
|
||||||
in
|
in
|
||||||
for k=0 to nq-1 do
|
for k=0 to nq-1 do
|
||||||
p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
|
p2_l.(k) <- p2_l.(k) -. fa *. expo_q_inv.(k) *. v_l.(k)
|
||||||
done
|
done
|
||||||
done;
|
done;
|
||||||
Some p2
|
Some p2
|
||||||
@ -367,7 +388,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
Array.mapi (fun l expo_inv_p_l ->
|
Array.mapi (fun l expo_inv_p_l ->
|
||||||
let expo_p_l = 1./.expo_inv_p_l in
|
let expo_p_l = 1./.expo_inv_p_l in
|
||||||
Array.mapi (fun k expo_inv_q_k ->
|
Array.mapi (fun k expo_inv_q_k ->
|
||||||
expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p
|
expo_inv_q_k *. expo_p_l) expo_q_inv ) expo_p_inv
|
||||||
in
|
in
|
||||||
let result = None in
|
let result = None in
|
||||||
|
|
||||||
@ -382,7 +403,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
Some (Array.init np (fun l ->
|
Some (Array.init np (fun l ->
|
||||||
let v3_l = v3.(l) in
|
let v3_l = v3.(l) in
|
||||||
Array.mapi (fun k v3_lk ->
|
Array.mapi (fun k v3_lk ->
|
||||||
expo_inv_q.(k) *. f *. v3_lk) v3_l
|
expo_q_inv.(k) *. f *. v3_lk) v3_l
|
||||||
) )
|
) )
|
||||||
| Some result, None -> Some result
|
| Some result, None -> Some result
|
||||||
| Some result, Some v3 ->
|
| Some result, Some v3 ->
|
||||||
@ -390,7 +411,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
let result_l = result.(l) in
|
let result_l = result.(l) in
|
||||||
Array.iteri (fun k v3_lk ->
|
Array.iteri (fun k v3_lk ->
|
||||||
result_l.(k) <- result_l.(k) +.
|
result_l.(k) <- result_l.(k) +.
|
||||||
expo_inv_q.(k) *. f *. v3_lk) v3_l
|
expo_q_inv.(k) *. f *. v3_lk) v3_l
|
||||||
) v3 ; Some result)
|
) v3 ; Some result)
|
||||||
end
|
end
|
||||||
in
|
in
|
||||||
@ -460,14 +481,14 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||||||
let result_l = result.(l) in
|
let result_l = result.(l) in
|
||||||
Array.iteri (fun k v2_lk ->
|
Array.iteri (fun k v2_lk ->
|
||||||
result_l.(k) <- result_l.(k) +.
|
result_l.(k) <- result_l.(k) +.
|
||||||
expo_inv_q.(k) *. f *. v2_lk) v2_l
|
expo_q_inv.(k) *. f *. v2_lk) v2_l
|
||||||
) v2; Some result)
|
) v2; Some result)
|
||||||
| None, None -> None
|
| None, None -> None
|
||||||
| None, Some v2 ->
|
| None, Some v2 ->
|
||||||
Some (Array.init np (fun l ->
|
Some (Array.init np (fun l ->
|
||||||
let v2_l = v2.(l) in
|
let v2_l = v2.(l) in
|
||||||
Array.mapi (fun k v2_lk ->
|
Array.mapi (fun k v2_lk ->
|
||||||
expo_inv_q.(k) *. f *. v2_lk) v2_l
|
expo_q_inv.(k) *. f *. v2_lk) v2_l
|
||||||
) )
|
) )
|
||||||
end
|
end
|
||||||
in
|
in
|
||||||
@ -599,9 +620,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
contracted_class.(0) <-
|
contracted_class.(0) <-
|
||||||
begin
|
begin
|
||||||
try
|
try
|
||||||
let expo_inv_p =
|
let expo_p_inv =
|
||||||
Vec.init np (fun ab -> Psp.exponent_inv sp.(ab-1))
|
Vec.init np (fun ab -> Psp.exponent_inv sp.(ab-1))
|
||||||
and expo_inv_q =
|
and expo_q_inv =
|
||||||
Vec.init nq (fun cd -> Psp.exponent_inv sq.(cd-1))
|
Vec.init nq (fun cd -> Psp.exponent_inv sq.(cd-1))
|
||||||
in
|
in
|
||||||
|
|
||||||
@ -615,8 +636,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
if (abs_float coef.{j,i} ) < 1.e-3*.cutoff then
|
if (abs_float coef.{j,i} ) < 1.e-3*.cutoff then
|
||||||
raise NullQuartet;
|
raise NullQuartet;
|
||||||
|
|
||||||
let expo_pq_inv =
|
let expo_p_inv, expo_q_inv =
|
||||||
expo_inv_p.{i} +. expo_inv_q.{j}
|
expo_p_inv.{i}, expo_q_inv.{j}
|
||||||
in
|
in
|
||||||
|
|
||||||
let center_pq =
|
let center_pq =
|
||||||
@ -627,7 +648,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
in
|
in
|
||||||
|
|
||||||
let zero_m_array =
|
let zero_m_array =
|
||||||
zero_m ~maxm:0 ~expo_pq_inv ~norm_pq_sq
|
zero_m ~maxm:0 ~expo_p_inv ~expo_q_inv ~norm_pq_sq
|
||||||
in
|
in
|
||||||
zero_m_array.(0)
|
zero_m_array.(0)
|
||||||
with NullQuartet -> 0.
|
with NullQuartet -> 0.
|
||||||
@ -644,9 +665,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
|
|
||||||
let norm = Cspc.norm_scales shell_pair_couple in
|
let norm = Cspc.norm_scales shell_pair_couple in
|
||||||
|
|
||||||
let expo_inv_p =
|
let expo_p_inv =
|
||||||
Array.map (fun shell_ab -> Psp.exponent_inv shell_ab) sp
|
Array.map (fun shell_ab -> Psp.exponent_inv shell_ab) sp
|
||||||
and expo_inv_q =
|
and expo_q_inv =
|
||||||
Array.map (fun shell_cd -> Psp.exponent_inv shell_cd) sq
|
Array.map (fun shell_cd -> Psp.exponent_inv shell_cd) sq
|
||||||
in
|
in
|
||||||
|
|
||||||
@ -729,8 +750,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
if (abs_float coef.(ab).(cd) < cutoff) then
|
if (abs_float coef.(ab).(cd) < cutoff) then
|
||||||
empty
|
empty
|
||||||
else
|
else
|
||||||
let expo_pq_inv =
|
let expo_p_inv, expo_q_inv =
|
||||||
expo_inv_p.(ab) +. expo_inv_q.(cd)
|
expo_p_inv.(ab), expo_q_inv.(cd)
|
||||||
in
|
in
|
||||||
let norm_pq_sq =
|
let norm_pq_sq =
|
||||||
let x = (center_pq X).(ab).(cd)
|
let x = (center_pq X).(ab).(cd)
|
||||||
@ -740,7 +761,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
x *. x +. y *. y +. z *. z
|
x *. x +. y *. y +. z *. z
|
||||||
in
|
in
|
||||||
|
|
||||||
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
|
zero_m ~maxm ~expo_p_inv ~expo_q_inv ~norm_pq_sq
|
||||||
) sq
|
) sq
|
||||||
in
|
in
|
||||||
(* Transpose result *)
|
(* Transpose result *)
|
||||||
@ -799,15 +820,17 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||||||
if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
|
if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
|
||||||
);
|
);
|
||||||
|
|
||||||
|
let abcd =
|
||||||
|
{ expo_b ; expo_d ; expo_p_inv ; expo_q_inv ;
|
||||||
|
center_ab = Csp.a_minus_b shell_p;
|
||||||
|
center_cd = Csp.a_minus_b shell_q ;
|
||||||
|
center_pq ; center_pa ;
|
||||||
|
center_qc ; zero_m_array }
|
||||||
|
in
|
||||||
|
|
||||||
let integral =
|
let integral =
|
||||||
hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||||
zero_m_array
|
abcd map_1d map_2d np nq
|
||||||
(expo_b, expo_d)
|
|
||||||
(expo_inv_p, expo_inv_q)
|
|
||||||
(Csp.a_minus_b shell_p,
|
|
||||||
Csp.a_minus_b shell_q, center_pq)
|
|
||||||
(center_pa, center_qc)
|
|
||||||
map_1d map_2d np nq
|
|
||||||
in
|
in
|
||||||
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)
|
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)
|
||||||
with NullQuartet -> ()
|
with NullQuartet -> ()
|
||||||
|
Loading…
Reference in New Issue
Block a user