Added RS operators

gaussian_integrals/lib/dependencies.ml

@@ -1,4 +0,0 @@
-include Qcaml_common
-include Qcaml_particles
-include Qcaml_linear_algebra
-include Qcaml_gaussian_basis

gaussian_integrals/lib/eri_lr.ml

@@ -0,0 +1,65 @@
+(** Long-range electron-electron repulsion integrals.
+    See Eq(52) in 10.1039/b605188j
+*)
+
+open Qcaml_common
+open Qcaml_gaussian_basis
+open Qcaml_operators
+
+module Csp  = Contracted_shell_pair
+module Cspc = Contracted_shell_pair_couple
+
+module T = struct
+
+  let name = "Long-range electron repulsion integrals"
+
+  open Zero_m_parameters
+
+  let zero_m z =
+    let mu_erf = 
+      match z.operator with
+      | Some (Operator.Range_sep mu) -> mu
+      | _ -> assert false
+    in
+    let m = mu_erf *. mu_erf in
+    let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
+    let fG_inv = expo_pq_inv +. 1. /. m in
+    let fG = 1. /. fG_inv in
+    assert (expo_pq_inv <> 0.);
+    let t =
+      if z.norm_pq_sq > Constants.integrals_cutoff then
+        z.norm_pq_sq *. fG
+        else 0.
+    in
+    let maxm = z.maxm in
+    let result = Util.boys_function ~maxm t in
+    let rec aux accu k = function
+      | 0 -> result.(k) <- result.(k) *. accu
+      | l -> 
+        begin
+          result.(k) <- result.(k) *. accu;
+          let new_accu = -. accu *. fG in
+          (aux [@tailcall]) new_accu (k+1) (l-1)
+        end
+    in
+    let f = Constants.two_over_sq_pi *. (sqrt fG) in
+    aux f 0 maxm;
+    result
+
+  let class_of_contracted_shell_pair_couple ?operator shell_pair_couple = 
+    let shell_p = Cspc.shell_pair_p shell_pair_couple
+    and shell_q = Cspc.shell_pair_q shell_pair_couple                                         
+    in
+    if Array.length (Csp.shell_pairs shell_p) +
+       (Array.length (Csp.shell_pairs shell_q))  < 4 then
+      Two_electron_rr.contracted_class_shell_pair_couple
+        ?operator ~zero_m shell_pair_couple
+    else
+      Two_electron_rr_vectorized.contracted_class_shell_pairs
+        ?operator ~zero_m shell_p shell_q
+
+end
+
+module M = Two_electron_integrals.Make(T) 
+include M
+

gaussian_integrals/lib/screened_eri.ml

@@ -0,0 +1,93 @@
+(** Screened Electron-electron repulsion integrals (Yukawa potential). Required for F12/r12. *)
+
+open Qcaml_common
+open Qcaml_gaussian_basis
+open Qcaml_operators
+
+module Csp  = Contracted_shell_pair
+module Cspc = Contracted_shell_pair_couple
+
+module T = struct
+
+  let name = "Screened electron repulsion integrals"
+
+  open Zero_m_parameters
+
+  let zero_m z =
+    let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in
+    assert (expo_pq_inv <> 0.);
+
+    let expo_G_inv, coef_G =
+      let g = 
+        match z.operator with
+        | Some (Operator.F12 f) -> f.F12_operator.gaussian
+        | _ -> assert false
+      in
+      g.Gaussian_operator.expo_g_inv,
+      g.Gaussian_operator.coef_g
+    in
+
+    let expo_pq = 1. /. expo_pq_inv in
+    let maxm = z.maxm in
+
+    let result = Array.init (maxm+1) (fun _ -> 0.) in
+    Util.array_range 0 (Array.length coef_G)
+    |> Array.iter (fun i -> 
+      let fG_inv = expo_pq_inv +. expo_G_inv.(i) in
+      let fG = 1. /. fG_inv in
+      let t =
+        if z.norm_pq_sq > Constants.integrals_cutoff then
+          z.norm_pq_sq *. (expo_pq -. fG)
+          else 0.
+      in
+      let fm = Util.boys_function ~maxm t in
+
+      let tmp_array =
+        let result = Array.init (maxm+1) (fun _ -> 1.) in
+        Util.array_range 1 maxm
+        |> Array.iter (fun k -> result.(k) <- result.(k-1) *. expo_pq *. expo_G_inv.(i));
+        result
+      in
+
+      let tmp_result = Array.init (maxm+1) (fun _ -> 0.) in
+      let rec aux accu m = function
+        | 0 -> tmp_result.(m) <- fm.(m) *. accu
+        | j ->
+          begin
+            let f =
+              Util.array_range 0 m
+              |> Array.fold_left (fun v k -> 
+                v +. (Util.binom_float m k) *. tmp_array.(k) *. fm.(k)) 0. 
+            in
+            tmp_result.(m) <- accu *. f;
+            let new_accu = -. accu *. expo_pq in
+            (aux [@tailcall]) new_accu (m+1) (j-1)
+          end
+      in
+      let f =
+        Constants.two_over_sq_pi *. (sqrt expo_pq) *. fG *.
+        expo_G_inv.(i) *.  exp (-.fG *. z.norm_pq_sq)
+      in
+      aux f 0 maxm;
+      Array.iteri (fun k v ->
+        result.(k) <- result.(k) +. coef_G.(i) *. v
+      ) tmp_result) ;
+    result
+
+  let class_of_contracted_shell_pair_couple ?operator shell_pair_couple = 
+    let shell_p = Cspc.shell_pair_p shell_pair_couple
+    and shell_q = Cspc.shell_pair_q shell_pair_couple                                         
+    in
+    if Array.length (Csp.shell_pairs shell_p) +
+       (Array.length (Csp.shell_pairs shell_q))  < 4 then
+      Two_electron_rr.contracted_class_shell_pair_couple
+        ?operator ~zero_m shell_pair_couple
+    else
+      Two_electron_rr_vectorized.contracted_class_shell_pairs
+        ?operator ~zero_m shell_p shell_q
+
+end
+
+module M = Two_electron_integrals.Make(T) 
+include M
+

gaussian_integrals/lib/two_electron_integrals.ml

@@ -19,7 +19,7 @@ module type Two_ei_structure =
   sig
     val name : string
     val class_of_contracted_shell_pair_couple :
-      ?operator:'a Operator.t -> Cspc.t -> float Zmap.t
+      ?operator:Operator.t -> Cspc.t -> float Zmap.t
   end
 
 

gaussian_integrals/lib/two_electron_integrals.mli

@@ -16,7 +16,7 @@ val name : string
 (** Name of the kind of integrals, for printing purposes. *)
 
 val class_of_contracted_shell_pair_couple :
-  ?operator:'a Operator.t -> Contracted_shell_pair_couple.t -> float Zmap.t                                              
+  ?operator:Operator.t -> Contracted_shell_pair_couple.t -> float Zmap.t
 (** Returns an integral class from a couple of contracted shells.
     The results is stored in a Zmap.
 *)
@@ -28,7 +28,7 @@ module Make : functor (T : Two_ei_structure) ->
     sig
       include module type of Four_idx_storage
 
-      val of_basis : ?operator:'a Operator.t ->  Basis.t -> t
+      val of_basis : ?operator:Operator.t ->  Basis.t -> t
       (** Compute all ERI's for a given {!Basis.t}. *)
 
     end

gaussian_integrals/lib/zero_m_parameters.ml

@@ -1,7 +1,7 @@
 open Qcaml_common
 open Qcaml_operators
     
-type 'a t =
+type t =
 {
   expo_p_inv  : float ;
   expo_q_inv  : float ;
@@ -10,8 +10,8 @@ type 'a t =
   center_pq   : Coordinate.t ;
   center_pa   : Coordinate.t ;
   center_qc   : Coordinate.t ;
-  zero_m_func : 'a t -> float array ;
-  operator    : 'a Operator.t option;
+  zero_m_func : t -> float array ;
+  operator    : Operator.t option;
 }
 
 let zero ?operator zero_m_func = 

operators/lib/f12_operator.ml

@@ -7,9 +7,9 @@ type t =
   }
 
 
-let make_gaussian_corr_factor expo_s coef_g expo_sg = 
-  let expo_sg = 
-    Array.map (fun x -> x *. expo_s *. expo_s) expo_sg                              
+let make_gaussian_corr_factor expo_s coef_g expo_sg =
+  let expo_sg =
+    Array.map (fun x -> x *. expo_s *. expo_s) expo_sg
   in
   let gaussian = Gaussian_operator.make coef_g expo_sg in
   { expo_s ; gaussian }
@@ -60,10 +60,10 @@ let simple_gaussian_geminal' expo_s =
     |]
   and expo_sg =
     [|
-    0.63172472556807146570889699432882480323314666748046875; 
-    26.3759196683467962429858744144439697265625; 
-    0.63172102793029016876147352377302013337612152099609375; 
-    7.08429025944207335641067402320913970470428466796875; 
+    0.63172472556807146570889699432882480323314666748046875;
+    26.3759196683467962429858744144439697265625;
+    0.63172102793029016876147352377302013337612152099609375;
+    7.08429025944207335641067402320913970470428466796875;
     42.4442841447001910637482069432735443115234375;
     391.44036073596890901171718724071979522705078125 ;
     |]

operators/lib/gaussian_operator.ml

@@ -8,14 +8,14 @@ type t =
 }
 
 let make coef_g expo_g =
-  let expo_g_inv = 
-      Array.map (fun x -> 1. /. x ) expo_g 
+  let expo_g_inv =
+      Array.map (fun x -> 1. /. x ) expo_g
   in
   { coef_g ; expo_g ; expo_g_inv }
 
 
 let one_over_r =
-  
+
   let coef_g = [|
     841.88478132     ;  70.590185207     ;  18.3616020768    ;  7.2608642093    ;
     3.57483416444    ;  2.01376031082    ;  1.24216542801    ;  0.81754348620   ;

operators/lib/operator.ml

@@ -1,6 +1,9 @@
-type 'a t = 
-| F12 of F12_operator.t
-| Gaussian of Gaussian_operator.t
+type t =
+  | F12       of F12_operator.t
+  | Gaussian  of Gaussian_operator.t
+  | Range_sep of Rs_operator.t
 
 let of_f12 f = F12 f
 let of_gaussian g = Gaussian g
+let of_range_separation mu = Range_sep mu
+

operators/lib/operator.mli

@@ -1,9 +1,14 @@
-type 'a t = 
-| F12 of F12_operator.t
-| Gaussian of Gaussian_operator.t
+type t =
+  | F12 of F12_operator.t
+  | Gaussian of Gaussian_operator.t
+  | Range_sep of Rs_operator.t
 
-val of_f12 : F12_operator.t -> F12_operator.t t
+val of_f12 : F12_operator.t -> t
 (** Creates a F12 operator *)
 
-val of_gaussian: Gaussian_operator.t -> Gaussian_operator.t t
+val of_gaussian: Gaussian_operator.t -> t
 (** Creates a Gaussian operator *)
+
+val of_range_separation: Rs_operator.t -> t
+(** Creates a range-separated operator *)
+

operators/lib/rs_operator.ml

@@ -0,0 +1,8 @@
+(** Type for range-separation parameter *)
+
+type t = float
+
+
+
+
+