QCaml/Basis/TwoElectronRRVectorized.ml

open Util

let cutoff2 = cutoff *. cutoff

exception NullQuartet
exception Found

let at_least_one_valid arr =
  try
    Array.fold_left (fun _ x -> if (abs_float x > cutoff) then raise Found else false ) false arr
  with Found -> true

(** Horizontal and Vertical Recurrence Relations (HVRR) *)
let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
    (totAngMom_a, totAngMom_b, totAngMom_c, totAngMom_d)
    (maxm, zero_m_array)
    (expo_b, expo_d)
    (expo_inv_p, expo_inv_q)
    (center_ab, center_cd, center_pq)
    coef_prod map
  =

  let ncoef = (Array.length coef_prod) in
  let empty =
    Array.make ncoef 0. 
  in

  let totAngMom_a = Angular_momentum.to_int totAngMom_a
  and totAngMom_b = Angular_momentum.to_int totAngMom_b
  and totAngMom_c = Angular_momentum.to_int totAngMom_c
  and totAngMom_d = Angular_momentum.to_int totAngMom_d
  in

  (** Vertical recurrence relations *)
  let rec vrr0_v m angMom_a = function
    | 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
      in
      let f = expo_b *. (Coordinate.coord center_ab i) in
      Array.mapi (fun k c -> c *.  expo_inv_p *.
        ( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
          -. f *. zero_m_array.(k).(m) ) ) coef_prod

    | 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
    | totAngMom_a ->
      let key = Zkey.of_int_tuple (Zkey.Three
                                     (angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
      in

      let (found, result) =
        try (true, Zmap.find map.(m) key) with
        | Not_found -> (false,
                        let am  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
                        and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
                        and xyz =
                        match angMom_a with
                          | [|0;0;_|] -> 2
                          | [|0;_;_|] -> 1
                          | _         -> 0
                        in
                        am.(xyz)  <- am.(xyz) - 1;
                        amm.(xyz) <- amm.(xyz) - 2;
                        if am.(xyz) < 0 then empty else
                          let v1 = 
                            let f = 
                              -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
                            in
                            if (abs_float f < cutoff) then empty else
                              Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
                          in
                          let p1 = 
                               
                            Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1))
                          in
                          if amm.(xyz) < 0 then p1 else
                            let f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5
                            in
                            if (abs_float f < cutoff) then empty else
                              let v1 = vrr0_v m amm (totAngMom_a-2)  
                              in
                              let v2 = 
                                if (abs_float (f *. expo_inv_p)) < cutoff then empty else
                                vrr0_v (m+1) amm (totAngMom_a-2) 
                              in
                              Array.mapi (fun k _ -> p1.(k) +.
                                  f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
                          )
                          in
                          if not found then
                            Zmap.add map.(m) key result;
                          result

  and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =

    match (totAngMom_a, totAngMom_c) with
    | (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
    | (_,0) -> vrr0_v m angMom_a totAngMom_a
    | (_,_) ->

      let key =  Zkey.of_int_tuple (Zkey.Six
                                      ((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
                                       (angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )

      in

      let (found, result) =
        try (true, Zmap.find map.(m) key) with
        | Not_found -> (false,
                        let am  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
                        and cm  = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
                        and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
                        and xyz =
                          match angMom_c with
                          | [|0;0;_|] -> 2
                          | [|0;_;_|] -> 1
                          | _         -> 0
                        in
                        am.(xyz)  <- am.(xyz)  - 1;
                        cm.(xyz)  <- cm.(xyz)  - 1;
                        cmm.(xyz) <- cmm.(xyz) - 2;
                        if cm.(xyz) < 0 then
                          empty 
                        else
                          let f1 =
                            Array.mapi (fun k _ -> 
                                expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q
                          in
                          let f2 =
                            Array.mapi (fun k _ -> 
                               expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q
                          in
                          let v1 = 
                            if (at_least_one_valid f1) then
                              vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) 
                            else empty
                          and v2 =
                            if (at_least_one_valid f2) then
                              vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
                            else empty
                          in
                          let p1 = 
                            Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod
                          in
                          let p2 = 
                            if cmm.(xyz) < 0 then p1 else
                              let fcm = 
                                (float_of_int cm.(xyz)) *. 0.5
                              in
                              let f1 =
                                Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod
                              in
                              let f2 =
                                Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod
                              in
                              let v1 = 
                                if (at_least_one_valid f1) then
                                  vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
                                else empty
                              in
                              let v2 = 
                                if (at_least_one_valid f2) then
                                  vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) 
                                else empty
                              in
                              Array.mapi (fun k _ -> p1.(k) +.  f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod
                            in
                            if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else
                              let fa =
                                (float_of_int angMom_a.(xyz)) *. expo_inv_p *. 0.5
                              in
                              let f1 =
                                Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod
                              in
                              if (at_least_one_valid f1) then
                                let v = 
                                  vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) 
                                in
                                Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod
                              else p2

      )
      in
      if not found then
        Zmap.add map.(m) key result;
      result




  (** Horizontal recurrence relations *)
  and hrr0_v angMom_a angMom_b angMom_c 
      totAngMom_a totAngMom_b totAngMom_c =

    match totAngMom_b with
    | 0 ->
      begin
        match (totAngMom_a, totAngMom_c) with
        | (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(0)) coef_prod
        | (_,0) -> vrr0_v 0 angMom_a totAngMom_a
        | (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
      end
    | 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
      let ap  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
      ap.(xyz) <- ap.(xyz) + 1;
      let f = Coordinate.coord center_ab xyz in
      let v1 = 
          vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c
      in
      if (abs_float f < cutoff) then v1 else
        let v2 = 
          vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
        in
        Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2
    | _ ->
      let ap  = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
      and bm  = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
      and xyz =
        match angMom_b with
        | [|0;0;_|] -> 2
        | [|0;_;_|] -> 1
        | _        -> 0
      in
      ap.(xyz) <- ap.(xyz) + 1;
      bm.(xyz) <- bm.(xyz) - 1;
      if (bm.(xyz) < 0) then empty  else
        let h1 = 
          hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c 
        in
        let f = (Coordinate.coord center_ab xyz) in
        if (abs_float f < cutoff) then h1 else
        let h2 = 
          hrr0_v angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c 
        in Array.map2 (fun h1 h2 -> h1 +. h2 *. f) h1 h2

  and hrr_v angMom_a angMom_b angMom_c angMom_d
      totAngMom_a totAngMom_b totAngMom_c totAngMom_d =

    match (totAngMom_b, totAngMom_d) with
    | (0,0) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
    | (_,0) -> hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
    | (_,_) ->
      let cp  = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
      and dm  = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
      and xyz =
        match angMom_d with
        | [|0;0;_|] -> 2
        | [|0;_;_|] -> 1
        | _        -> 0
      in
      cp.(xyz) <- cp.(xyz) + 1;
      dm.(xyz) <- dm.(xyz) - 1;
      let h1 = 
        hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
      and h2 =
        hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
      in
      Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
  in
  hrr_v angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
    totAngMom_c totAngMom_d







let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =

  let shell_a = shell_p.(0).Shell_pair.shell_a
  and shell_b = shell_p.(0).Shell_pair.shell_b
  and shell_c = shell_q.(0).Shell_pair.shell_a
  and shell_d = shell_q.(0).Shell_pair.shell_b
  in
  let maxm = 
    let open Angular_momentum in
    (to_int @@ Contracted_shell.totAngMom shell_a) + (to_int @@ Contracted_shell.totAngMom shell_b) 
    + (to_int @@ Contracted_shell.totAngMom shell_c) + (to_int @@ Contracted_shell.totAngMom shell_d)
  in

  (* Pre-computation of integral class indices *)
  let class_indices = 
    Angular_momentum.zkey_array
      (Angular_momentum.Quartet
         Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
                           totAngMom shell_c, totAngMom shell_d))
  in

  let contracted_class = 
    Array.make (Array.length class_indices) 0.;
  in

  (* Compute all integrals in the shell for each pair of significant shell pairs *)

  begin
    match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
                            totAngMom shell_c, totAngMom shell_d) with
    | Angular_momentum.(S,S,S,S) ->
      contracted_class.(0) <-
        Array.fold_left
          (fun accu shell_ab -> accu +.
            Array.fold_left (fun accu shell_cd ->
              let coef_prod =
                shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
              in
              (** Screening on the product of coefficients *)
              try
                if (abs_float coef_prod) < 1.e-3*.cutoff then
                  raise NullQuartet;

                let expo_pq_inv =
                  shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv
                in
                let center_pq =
                  Coordinate.(shell_ab.Shell_pair.center |- shell_cd.Shell_pair.center)
                in
                let norm_pq_sq =
                  Coordinate.dot center_pq center_pq
                in

                let zero_m_array =
                  zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
                in

                accu +. coef_prod *. zero_m_array.(0)
              with NullQuartet -> accu
            ) 0. shell_q
          ) 0. shell_p

    | _ -> 
      Array.iter (fun shell_ab ->
          let norm_coef_scale_p = shell_ab.Shell_pair.norm_coef_scale in
          let b = shell_ab.Shell_pair.j in
          let common =
            Array.map (fun shell_cd ->
                let coef_prod =
                  shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
                in
                let expo_pq_inv =
                  shell_ab.Shell_pair.expo_inv +. shell_cd.Shell_pair.expo_inv
                in
                let center_pq =
                  Coordinate.(shell_ab.Shell_pair.center |- shell_cd.Shell_pair.center)
                in
                let norm_pq_sq =
                  Coordinate.dot center_pq center_pq
                in

                let zero_m_array =
                  zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
                in

                let d = shell_cd.Shell_pair.j in

                (zero_m_array, shell_cd.Shell_pair.expo_inv,
                Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab,
                center_pq,coef_prod)
              ) shell_q
            |> Array.to_list
            |> List.filter (fun (zero_m_array, expo_inv, d, center_cd,
                  center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff)
            |> Array.of_list
          in
          let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                            center_pq,coef_prod) -> zero_m_array) common
          and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                        center_pq,coef_prod) -> expo_inv ) common
          and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                  center_pq,coef_prod) -> d) common
          and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                          center_pq,coef_prod) -> center_cd) common
          and center_pq = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                          center_pq,coef_prod) -> center_pq) common
          and coef_prod = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
                                          center_pq,coef_prod) -> coef_prod) common
          in
            (* Compute the integral class from the primitive shell quartet *)
          let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
            let norm = 
                let norm_coef_scale_q = shell_q.(0).Shell_pair.norm_coef_scale in
                Array.map (fun v1 ->
                  Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q
                ) norm_coef_scale_p
                |> Array.to_list
                |> Array.concat
            in
            Array.iteri (fun i key ->
                let a = Zkey.to_int_array Zkey.Kind_12 key in
                let (angMomA,angMomB,angMomC,angMomD) =
                  ( [| a.(0) ;  a.(1) ;  a.(2) |], 
                    [| a.(3) ;  a.(4) ;  a.(5) |], 
                    [| a.(6) ;  a.(7) ;  a.(8) |], 
                    [| a.(9) ; a.(10) ; a.(11) |] )
                in
                let integral = 
                    hvrr_two_e_vector (angMomA, angMomB, angMomC, angMomD)
                      (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
                      Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
                      (maxm, zero_m_array)
                      (Contracted_shell.expo shell_b b, d)
                      (shell_ab.Shell_pair.expo_inv, expo_inv)
                      (shell_ab.Shell_pair.center_ab, center_cd, center_pq)
                      coef_prod map 
                    |> Array.map (fun x -> x *. norm.(i) ) 
                in
                let x = Array.fold_left (+.) 0. integral in
                contracted_class.(i) <- contracted_class.(i) +. x
              ) class_indices
        ) shell_p

  end;

  let result = 
    Zmap.create (Array.length contracted_class)
  in
  Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
  result



(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =

  let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b
  and shell_q = Shell_pair.create_array ~cutoff shell_c shell_d
  in
  contracted_class_shell_pairs ~zero_m shell_p shell_q