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https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 04:13:33 +01:00
Working on contraction
This commit is contained in:
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365735d111
commit
032f1a0913
@ -8,14 +8,6 @@ let cutoff2 = cutoff *. cutoff
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exception NullQuartet
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exception Found
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let at_least_one_valid arr =
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try
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Vec.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false
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with Found -> true
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(*TODO : REMOVE *)
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let sum integral =
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Array.fold_left (+.) 0. integral
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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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@ -34,6 +26,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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Array.make nq 0.
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in
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let totAngMom_a = Angular_momentum.to_int totAngMom_a
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and totAngMom_b = Angular_momentum.to_int totAngMom_b
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and totAngMom_c = Angular_momentum.to_int totAngMom_c
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@ -41,7 +34,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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(** Vertical recurrence relations *)
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let rec vrr0_v l m angMom_a = function
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let rec vrr0_v m angMom_a = function
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(*
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| 1 ->
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let xyz =
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match angMom_a with
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@ -49,16 +43,36 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (_,1,_) -> 1
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| _ -> 2
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in
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let a = Mat.mul center_pq.(xyz) zero_m_array.(m+1) in
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let b = copy expo_b in
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scal (Coordinate.coord center_ab xyz) b;
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let c = Mat.map (fun x -> x) zero_m_array.(m) in
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Mat.scal_cols c b;
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let d = Mat.sub a c in
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Mat.scal_cols d expo_inv_p;
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Some (Mat.mul coef_prod d)
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*)
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| 1 ->
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let xyz =
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match angMom_a with
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| (1,_,_) -> 0
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| (_,1,_) -> 1
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| _ -> 2
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in
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Some (
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Array.init np (fun ab -> let l=ab+1 in
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Array.init nq (fun k ->
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let f = expo_b.{l} *. (Coordinate.coord center_ab xyz) in
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Array.init nq (fun k -> coef_prod.{k+1,l} *. expo_inv_p.{l} *.
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(center_pq.{xyz+1,k+1,l} *. zero_m_array.(m+1).{k+1,l}
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-. f *. zero_m_array.(m).{k+1,l} ) )
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| 0 -> Array.init nq (fun k -> zero_m_array.(m).{k+1,l} *. coef_prod.{k+1,l})
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coef_prod.{k+1,l} *. expo_inv_p.{l} *.
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(center_pq.(xyz).{k+1,l} *. zero_m_array.(m+1).{k+1,l}
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-. f *. zero_m_array.(m).{k+1,l} ) ))
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)
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| 0 -> Some (Mat.mul zero_m_array.(m) coef_prod |> Mat.transpose_copy |> Mat.to_array)
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| totAngMom_a ->
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let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
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in
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try Zmap.find map_1d.(m).(l-1) key with
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try Zmap.find map_1d.(m) key with
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| Not_found ->
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let result =
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let am, amm, amxyz, xyz =
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@ -67,46 +81,84 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1
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| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
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in
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if amxyz < 0 then empty else
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if amxyz < 0 then
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None
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else
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let v1_top, p1_top =
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if abs_float (Coordinate.coord center_ab xyz) < cutoff then
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None,
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vrr0_v (m+1) am (totAngMom_a-1)
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else
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vrr0_v m am (totAngMom_a-1),
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vrr0_v (m+1) am (totAngMom_a-1)
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in
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let v1_top2, p1_top2 =
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if amxyz < 1 then (None,None) else
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vrr0_v m amm (totAngMom_a-2),
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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Some (
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Array.init np (fun ab -> let l = ab+1 in
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let v1 =
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let f =
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-. expo_b.{l} *. expo_inv_p.{l} *. (Coordinate.coord center_ab xyz)
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in
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if (abs_float f < cutoff) then empty else
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Array.map (fun v1k -> f *. v1k) (vrr0_v l m am (totAngMom_a-1) )
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match v1_top with
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| Some v1_top ->
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v1_top.(l-1)
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|> Array.map (fun x -> f *. x)
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| None -> empty
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in
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let p1 =
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Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p.{l} *. center_pq.{xyz+1,k+1,l} *. v2k) (vrr0_v l (m+1) am (totAngMom_a-1))
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match p1_top with
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| Some p1_top ->
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p1_top.(l-1)
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| _ -> assert false
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in
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let p1 =
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Array.init nq (fun k ->
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v1.(k) +. expo_inv_p.{l} *. center_pq.(xyz).{k+1,l} *. p1.(k))
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in
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if amxyz < 1 then p1 else
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let f = (float_of_int amxyz) *. expo_inv_p.{l} *. 0.5
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in
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if (abs_float f < cutoff) then empty else
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let v1 = vrr0_v l m amm (totAngMom_a-2)
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2.(l-1)
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| None -> assert false
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in
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let v2 =
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if (abs_float (f *. expo_inv_p.{l})) < cutoff then empty else
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vrr0_v l (m+1) amm (totAngMom_a-2)
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match p1_top2 with
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| Some p1_top2 -> p1_top2.(l-1)
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| None -> assert false
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in
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Array.init nq (fun k -> p1.(k) +.
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f *. (v1.(k) +. v2.(k) *. expo_inv_p.{l} ) )
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in Zmap.add map_1d.(m).(l-1) key result;
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Array.init nq (fun k ->
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p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.{l} ) )
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)
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)
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in Zmap.add map_1d.(m) key result;
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result
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and vrr_v l m angMom_a angMom_c totAngMom_a totAngMom_c =
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and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
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match (totAngMom_a, totAngMom_c) with
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| (i,0) -> if (i>0) then
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vrr0_v l m angMom_a totAngMom_a
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| (i,0) ->
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if (i>0) then
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begin
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match vrr0_v m angMom_a totAngMom_a with
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| Some x -> Some (Mat.of_array x |> Mat.transpose_copy)
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| None -> None
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end
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else
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Array.init nq (fun k -> zero_m_array.(m).{k+1,l} *. coef_prod.{k+1,l})
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Some (Mat.mul zero_m_array.(m) coef_prod )
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| (_,_) ->
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
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in
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try Zmap.find map_2d.(m).(l-1) key with
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try Zmap.find map_2d.(m) key with
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| Not_found ->
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let result =
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begin
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@ -129,32 +181,39 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(acx-2,acy,acz),
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aax,acx, 0
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in
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(*
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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 f = (Coordinate.coord center_cd xyz) in
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Array.init nq (fun k ->
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expo_d.{k+1} *. expo_inv_q.{k+1} *. f)
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|> Vec.of_array
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in
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let f2 =
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Array.init nq (fun k ->
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expo_inv_q.{k+1} *. center_pq.{xyz+1,k+1,l} )
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|> Vec.of_array
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Vec.init nq (fun k ->
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expo_d.{k} *. expo_inv_q.{k} *. f)
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v l m angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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and v2 =
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if (at_least_one_valid f2) then
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vrr_v l (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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if (abs_float @@ amax f1 > cutoff) then
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vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
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else None
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in
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let f2 =
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Mat.init_cols nq np (fun k l ->
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expo_inv_q.{k} *. center_pq.(xyz).{k,l} )
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in
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let v2 =
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if (Mat.as_vec f2 |> amax |> abs_float) < cutoff then
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None
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else
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vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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in
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let p1 =
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Array.init nq (fun k -> -. v1.(k) *. f1.{k+1} -. v2.(k) *. f2.{k+1})
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match v1, v2 with
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| Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l ->
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-. v1.{k,l} *. f1.{k} -. v2.{k,l} *. f2.{k,l}) )
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| None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> -. v2.{k,l} *. f2.{k,l}) )
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| Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> -. v1.{k,l} *. f1.{k} ) )
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| None, None -> None
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in
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let p2 =
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if cxyz < 2 then p1 else
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let fcm =
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@ -167,50 +226,88 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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Vec.mul f1 expo_inv_q
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v l m angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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if (abs_float @@ amax f1 > cutoff) then
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vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
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else None
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in
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let v2 =
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if (at_least_one_valid f2) then
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vrr_v l (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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if (abs_float @@ amax f2 > cutoff) then
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vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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else None
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in
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Array.init nq (fun k -> p1.(k) +. f1.{k+1} *. v1.(k) +. f2.{k+1} *. v2.(k))
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match p1, v1, v2 with
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| Some p1, Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) )
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| Some p1, Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} ))
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| Some p1, None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f2.{k} *. v2.{k,l}) )
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| None , Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) )
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| Some p1, None, None -> Some p1
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| None , Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l}))
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| None, None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> f2.{k} *. v2.{k,l}) )
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| None, None, None -> None
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in
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if (axyz < 1) || (cxyz < 1) then p2 else
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let v =
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vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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begin
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match (p2, v) with
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| Some p2, Some v -> Some (
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Array.init np (fun ab -> let l = ab+1 in
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let fa =
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(float_of_int axyz) *. expo_inv_p.{l} *. 0.5
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in
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let f1 =
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Vec.map (fun e -> fa *. e ) expo_inv_q
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in
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if (at_least_one_valid f1) then
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let v =
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vrr_v l (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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Vec.init nq (fun k -> p2.{k,l} -. f1.{k} *. v.{k,l})
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)
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|> Mat.of_col_vecs )
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| Some p2, None -> Some p2
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| None, Some v -> Some (
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Array.init np (fun ab -> let l = ab+1 in
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let fa =
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(float_of_int axyz) *. expo_inv_p.{l} *. 0.5
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in
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Array.init nq (fun k -> p2.(k) -. f1.{k+1} *. v.(k))
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else p2
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let f1 =
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Vec.map (fun e -> fa *. e ) expo_inv_q
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in
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Vec.init nq (fun k -> -. f1.{k} *. v.{k,l})
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)
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|> Mat.of_col_vecs )
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| None, None -> None
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end
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in Zmap.add map_2d.(m).(l-1) key result;
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end
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in Zmap.add map_2d.(m) key result;
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result
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(** Horizontal recurrence relations *)
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and hrr0_v l angMom_a angMom_b angMom_c
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and hrr0_v angMom_a angMom_b angMom_c
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totAngMom_a totAngMom_b totAngMom_c =
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match totAngMom_b with
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| 0 ->
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begin
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match (totAngMom_a, totAngMom_c) with
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| (0,0) ->
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Array.init nq (fun k -> zero_m_array.(0).{k+1,l} *. coef_prod.{k+1,l})
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|> sum
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| (_,0) -> vrr0_v l 0 angMom_a totAngMom_a |> sum
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| (_,_) -> vrr_v l 0 angMom_a angMom_c totAngMom_a totAngMom_c |> sum
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| (0,0) -> Mat.gemm_trace zero_m_array.(0) coef_prod
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| (_,0) ->
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begin
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match vrr0_v 0 angMom_a totAngMom_a with
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| Some matrix -> Mat.sum (Mat.of_array matrix)
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| None -> 0.
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end
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| (_,_) ->
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match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| None -> 0.
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end
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| 1 ->
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let (aax, aay, aaz) = angMom_a in
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@ -222,13 +319,17 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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let f = Coordinate.coord center_ab xyz in
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let v1 =
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vrr_v l 0 ap angMom_c (totAngMom_a+1) totAngMom_c
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match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| None -> 0.
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in
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if (abs_float f < cutoff) then sum v1 else
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if (abs_float f < cutoff) then v1 else
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let v2 =
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vrr_v l 0 angMom_a angMom_c totAngMom_a totAngMom_c
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match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| None -> 0.
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in
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Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2 |> sum
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v1 +. v2 *. f
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| _ ->
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let (aax, aay, aaz) = angMom_a
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and (abx, aby, abz) = angMom_b in
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@ -247,24 +348,27 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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let h1 =
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hrr0_v l ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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in
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let f = (Coordinate.coord center_ab xyz) in
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if (abs_float f < cutoff) then h1 else
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let h2 =
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hrr0_v l angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
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hrr0_v angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
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in
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h1 +. h2 *. f
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and hrr_v l angMom_a angMom_b angMom_c angMom_d
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and hrr_v angMom_a angMom_b angMom_c angMom_d
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
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match (totAngMom_b, totAngMom_d) with
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| (_,0) -> if (totAngMom_b = 0) then
|
||||
vrr_v l 0 angMom_a angMom_c totAngMom_a totAngMom_c
|
||||
|> sum
|
||||
begin
|
||||
match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
|
||||
| Some matrix -> Mat.sum matrix
|
||||
| None -> 0.
|
||||
end
|
||||
else
|
||||
hrr0_v l angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
|
||||
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
|
||||
@ -275,21 +379,19 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
| _ -> (acx, acy, acz+1), (adx, ady, adz-1), 2
|
||||
in
|
||||
let h1 =
|
||||
hrr_v l angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
|
||||
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
|
||||
and h2 =
|
||||
hrr_v l angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
|
||||
hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
|
||||
in
|
||||
let f = (Coordinate.coord center_cd xyz) in
|
||||
h1 +. f *. h2
|
||||
in
|
||||
Array.init np (fun ab ->
|
||||
hrr_v (ab+1)
|
||||
hrr_v
|
||||
(angMom_a.(0),angMom_a.(1),angMom_a.(2))
|
||||
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
|
||||
(angMom_c.(0),angMom_c.(1),angMom_c.(2))
|
||||
(angMom_d.(0),angMom_d.(1),angMom_d.(2))
|
||||
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
|
||||
) |> sum
|
||||
|
||||
|
||||
|
||||
@ -350,7 +452,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
totAngMom shell_c, totAngMom shell_d) with
|
||||
| Angular_momentum.(S,S,S,S) ->
|
||||
contracted_class.(0) <-
|
||||
let zm_array = Mat.init_rows np nq (fun i j ->
|
||||
let zm_array = Mat.init_cols np nq (fun i j ->
|
||||
(** Screening on the product of coefficients *)
|
||||
try
|
||||
if (abs_float coef.{j,i} ) < 1.e-3*.cutoff then
|
||||
@ -385,20 +487,21 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
|
||||
|
||||
let center_pq =
|
||||
let result =
|
||||
Array3.create Float64 fortran_layout 3 nq np
|
||||
Array.init 3 (fun xyz ->
|
||||
Mat.init_cols nq np (fun cd ab ->
|
||||
let shell_ab = sp.(ab-1)
|
||||
and shell_cd = sq.(cd-1)
|
||||
in
|
||||
Array.iteri (fun ab shell_ab ->
|
||||
Array.iteri (fun cd shell_cd ->
|
||||
let cpq =
|
||||
Coordinate.(shell_ab.ShellPair.center |- shell_cd.ShellPair.center)
|
||||
in
|
||||
result.{1,cd+1,ab+1} <- Coordinate.x cpq;
|
||||
result.{2,cd+1,ab+1} <- Coordinate.y cpq;
|
||||
result.{3,cd+1,ab+1} <- Coordinate.z cpq;
|
||||
) sq
|
||||
) sp;
|
||||
result
|
||||
match xyz with
|
||||
| 0 -> Coordinate.x cpq;
|
||||
| 1 -> Coordinate.y cpq;
|
||||
| 2 -> Coordinate.z cpq;
|
||||
| _ -> assert false
|
||||
)
|
||||
)
|
||||
in
|
||||
let zero_m_array =
|
||||
let result =
|
||||
@ -411,9 +514,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
expo_inv_p.{ab+1} +. expo_inv_q.{cd+1}
|
||||
in
|
||||
let norm_pq_sq =
|
||||
center_pq.{1,cd+1,ab+1} *. center_pq.{1,cd+1,ab+1} +.
|
||||
center_pq.{2,cd+1,ab+1} *. center_pq.{2,cd+1,ab+1} +.
|
||||
center_pq.{3,cd+1,ab+1} *. center_pq.{3,cd+1,ab+1}
|
||||
center_pq.(0).{cd+1,ab+1} *. center_pq.(0).{cd+1,ab+1} +.
|
||||
center_pq.(1).{cd+1,ab+1} *. center_pq.(1).{cd+1,ab+1} +.
|
||||
center_pq.(2).{cd+1,ab+1} *. center_pq.(2).{cd+1,ab+1}
|
||||
in
|
||||
|
||||
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
|
||||
@ -444,8 +547,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
|> Array.concat
|
||||
in
|
||||
|
||||
let map_1d = Array.init maxm (fun _ -> Array.init np (fun _ -> Zmap.create (4*maxm)))
|
||||
and map_2d = Array.init maxm (fun _ -> Array.init np (fun _ -> Zmap.create (Array.length class_indices)))
|
||||
let map_1d = Array.init maxm (fun _ -> Zmap.create (4*maxm))
|
||||
and map_2d = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices))
|
||||
in
|
||||
(* Compute the integral class from the primitive shell quartet *)
|
||||
Array.iteri (fun i key ->
|
||||
|
||||
Loading…
Reference in New Issue
Block a user