Cleaning ContractedShellPair

Basis/ContractedShell.mli

@@ -1,7 +1,7 @@
 (** Set of contracted Gaussians with a given {!AngularMomentum.t}
 
 {% \\[
-(x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} \sum_{i=1}^{m} \mathcal{N}_i f_i d_i \exp \left( -\alpha_i |r-R_A|^2 \right)
+\chi(r) = (x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} \sum_{i=1}^{m} \mathcal{N}_i f_i d_i \exp \left( -\alpha_i |r-R_A|^2 \right)
    \\] %}
 
 where:

Basis/ContractedShellPair.ml

@@ -14,7 +14,6 @@ type t =
   norm_sq     : float;              (* |A-B|^2 *)
   norm_coef_scale : float array;    (* norm_coef.(i) / norm_coef.(0) *)
   totAngMomInt : int;               (* Total angular Momentum *)
-  monocentric : bool;
 }
 
 
@@ -118,10 +117,21 @@ let create ?cutoff p_a p_b =
     shell_pairs ; center_ab=shell_pairs.(0).center_ab;
     norm_coef_scale ; norm_sq=shell_pairs.(0).norm_sq;
     totAngMomInt = shell_pairs.(0).Sp.totAngMomInt;
-    monocentric =  shell_pairs.(0).Sp.monocentric;
   }
 
 
+let shell_a         x = x.shell_a
+let shell_b         x = x.shell_b
+let shell_pairs     x = x.shell_pairs
+let coef            x = x.coef
+let expo_inv        x = x.expo_inv
+let center_ab       x = x.center_ab
+let norm_sq         x = x.norm_sq
+let totAngMomInt    x = x.totAngMomInt
+let norm_coef_scale x = x.norm_coef_scale
+
+let monocentric x = x.shell_pairs.(0).Sp.monocentric
+
 (** Returns an integer characteristic of a contracted shell pair *)
 let hash a = 
   Array.map Hashtbl.hash a
@@ -150,7 +160,7 @@ let cmp a b =
 (** The array of all shell pairs with their correspondance in the list
     of contracted shells.
 *)
-let shell_pairs basis =
+let of_basis basis =
   Array.mapi (fun i shell_a ->
     Array.mapi (fun j shell_b -> 
       create shell_a shell_b)

Basis/ContractedShellPair.mli

@@ -0,0 +1,68 @@
+(** A datastructure to represent pairs of contracted shells.
+
+A contracted shell pair is a product of two {!ContractedShell.t}:
+
+{% \\[
+\varphi_{ab}(r) & = \chi_a(r) \times \chi_b(r) \\
+                & = P_a \sum_{i=1}^m_a \mathcal{N}_i^a f_i[P_a] d_i^a \exp \left( -\alpha_i^a |r-R_a|^2 \right) \times \\
+                &   P_b \sum_{j=1}^m_b \mathcal{N}_j^b f_j[P_b] d_j^b \exp \left( -\alpha_j^b |r-R_b|^2 \right)
+                & = P_a P_b \sum_{i=1}^m_a \sum_{j=1}^m_b \mathcal{N}_i^a \mathcal{N}_j^b f_i[P_a] f_j[P_b] d_i^a d_j^b \exp \left( -\alpha_i^a |r-R_a|^2 \right -\alpha_j^b |r-R_b|^2 \right)
+   \\]
+
+*)
+
+type t
+
+
+val create : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t
+(** Creates an contracted shell pair {% $\varphi_{ab}$ %} from a contracted
+    shell {% $\chi_a$ %} (first argument) and a contracted shell {% $\chi_b$ %}
+    (second argument).
+
+    The contracted shell pair contains the pairs of primitives for which
+    the norm is greater than [cutoff], and for which ... TODO ....
+    All other pairs are discarded.
+*)
+
+val of_basis : ContractedShell.t array -> t array array
+(** Creates all possible contracted shell pairs from the basis set. *)
+
+val shell_a : t -> ContractedShell.t
+(** Returns the first {%ContractedShell.t}  {% $\chi_a$ %} which was used to
+    build the contracted shell pair.
+*)
+
+val shell_b : t -> ContractedShell.t
+(** Returns the second {%ContractedShell.t} {% $\chi_b$ %} which was used to
+    build the contracted shell pair.
+*)
+
+val shell_pairs : t -> ShellPair.t array
+(** Returns an array of {!ShellPair.t}, containing all the pairs of primitive functions.
+    build the contracted shell pair.
+*)
+
+val coef : t -> float array
+
+val expo_inv : t -> float array
+
+val center_ab : t -> Coordinate.t
+  (* A-B *)
+
+val norm_sq : t -> float
+  (* |A-B|^2 *)
+
+val norm_coef_scale : t -> float array
+  (* norm_coef.(i) / norm_coef.(0) *)
+
+val totAngMomInt : t -> int
+  (* Total angular Momentum *)
+
+val monocentric : t -> bool
+(** If true, the two contracted shells have the same center. *)
+
+val hash : 'a array -> int array
+val cmp : 'a array -> 'a array -> int
+val equivalent : 'a array -> 'a array -> bool
+val unique : 'a array array array -> 'a array list
+val indices : 'a array array array -> (int array, int * int) Hashtbl.t

Basis/ERI.ml

@@ -91,7 +91,7 @@ let of_basis basis =
 
   (* Pre-compute all shell pairs *)
   let shell_pairs =
-    Csp.shell_pairs shell
+    Csp.of_basis shell
   in
 
   (* Pre-compute diagonal integrals for Schwartz *)
@@ -143,7 +143,7 @@ let of_basis basis =
         in
 
         let sp =
-          shell_p.Csp.shell_pairs
+          Csp.shell_pairs shell_p
         in
 
         for k=0 to i do
@@ -156,7 +156,7 @@ let of_basis basis =
               shell_q = shell_pairs.(k).(l)
             in
             let sq =
-              shell_q.Csp.shell_pairs
+              Csp.shell_pairs shell_q
             in
 
             let swap = 

Basis/KinInt.ml

@@ -38,18 +38,18 @@ let contracted_class shell_a shell_b : float Zmap.t =
 
   (* Compute all integrals in the shell for each pair of significant shell pairs *)
 
-  let sp = shell_p.Csp.shell_pairs in
+  let sp = Csp.shell_pairs shell_p in
   let center_ab = 
-    shell_p.Csp.center_ab
+    Csp.center_ab shell_p
   in
   let norm_coef_scale =
-    shell_p.Csp.norm_coef_scale
+    Csp.norm_coef_scale shell_p
   in
 
   for ab=0 to (Array.length sp - 1)
   do
     let coef_prod =
-      shell_p.Csp.coef.(ab) 
+      (Csp.coef shell_p).(ab) 
     in
     (** Screening on thr product of coefficients *)
     if (abs_float coef_prod) > 1.e-4*.cutoff then
@@ -58,7 +58,7 @@ let contracted_class shell_a shell_b : float Zmap.t =
           sp.(ab).Sp.center_a
         in
         let expo_inv = 
-          shell_p.Csp.expo_inv.(ab)
+          (Csp.expo_inv shell_p).(ab)
         in
         let i, j = 
           sp.(ab).Sp.i, sp.(ab).Sp.j 

Basis/OneElectronRR.ml

@@ -97,8 +97,8 @@ let hvrr_one_e  angMom_a  angMom_b
 (** Computes all the one-electron integrals of the contracted shell pair *)
 let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
 
-  let shell_a = shell_p.Csp.shell_a
+  let shell_a = Csp.shell_a shell_p
-  and shell_b = shell_p.Csp.shell_b
+  and shell_b = Csp.shell_b shell_p
   in
   let maxm = 
     Am.to_int (Cs.totAngMom shell_a) + Am.to_int (Cs.totAngMom shell_b) 
@@ -115,14 +115,14 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
 
   (* Compute all integrals in the shell for each pair of significant shell pairs *)
 
-  let norm_coef_scale_p = shell_p.Csp.norm_coef_scale 
+  let norm_coef_scale_p = Csp.norm_coef_scale shell_p 
   in
-  for ab=0 to (Array.length shell_p.Csp.shell_pairs - 1)
+  for ab=0 to (Array.length (Csp.shell_pairs shell_p) - 1)
   do
-    let b = shell_p.Csp.shell_pairs.(ab).Sp.j in
+    let b = (Csp.shell_pairs shell_p).(ab).Sp.j in
     try
       begin
-        let coef_prod = shell_p.Csp.coef.(ab) in
+        let coef_prod = (Csp.coef shell_p).(ab) in
 
         (** Screening on the product of coefficients *)
         if abs_float coef_prod < 1.e-3 *. integrals_cutoff then
@@ -130,14 +130,14 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
 
 
         let expo_pq_inv =
-          shell_p.Csp.expo_inv.(ab) 
+          (Csp.expo_inv shell_p).(ab) 
         in
 
         let center_ab = 
-          shell_p.Csp.center_ab
+          Csp.center_ab shell_p
         in
         let center_p = 
-          shell_p.Csp.shell_pairs.(ab).Sp.center
+          (Csp.shell_pairs shell_p).(ab).Sp.center
         in
         let center_pa = 
           Co.(center_p |- Cs.center shell_a) 
@@ -178,7 +178,7 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
                     angMomA  angMomB
                     zero_m_array
                     (Cs.expo shell_b).(b)
-                    shell_p.Csp.expo_inv.(ab)
+                    (Csp.expo_inv shell_p).(ab)
                     center_ab center_pa center_pc
                     map
                 in

Basis/Overlap.ml

@@ -37,13 +37,13 @@ let contracted_class shell_a shell_b : float Zmap.t =
   in
 
   let sp =
-    shell_p.Csp.shell_pairs
+    Csp.shell_pairs shell_p
   in
   let center_ab = 
-    shell_p.Csp.center_ab
+    Csp.center_ab shell_p
   in
   let norm_coef_scale =
-    shell_p.Csp.norm_coef_scale
+    Csp.norm_coef_scale shell_p
   in
 
   (* Compute all integrals in the shell for each pair of significant shell pairs *)
@@ -57,13 +57,13 @@ let contracted_class shell_a shell_b : float Zmap.t =
   for ab=0 to (Array.length sp - 1)
   do
     let coef_prod =
-      shell_p.Csp.coef.(ab) 
+      (Csp.coef shell_p).(ab) 
     in
     (** Screening on thr product of coefficients *)
     if (abs_float coef_prod) > 1.e-3*.cutoff then
       begin
         let expo_inv = 
-          shell_p.Csp.expo_inv.(ab)
+          (Csp.expo_inv shell_p).(ab)
         in
         let center_pa = 
           sp.(ab).Sp.center_a

Basis/TwoElectronRR.ml

@@ -274,14 +274,14 @@ let rec hvrr_two_e
 
 let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
 
-  let shell_a = shell_p.Csp.shell_a
+  let shell_a = Csp.shell_a     shell_p
-  and shell_b = shell_p.Csp.shell_b
+  and shell_b = Csp.shell_b     shell_p
-  and shell_c = shell_q.Csp.shell_a
+  and shell_c = Csp.shell_a     shell_q
-  and shell_d = shell_q.Csp.shell_b
+  and shell_d = Csp.shell_b     shell_q
-  and sp      = shell_p.Csp.shell_pairs
+  and sp      = Csp.shell_pairs shell_p
-  and sq      = shell_q.Csp.shell_pairs
+  and sq      = Csp.shell_pairs shell_q
   in
-  let maxm = shell_p.Csp.totAngMomInt + shell_q.Csp.totAngMomInt in
+  let maxm = Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q in
 
   (* Pre-computation of integral class indices *)
   let class_indices = 
@@ -295,22 +295,20 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
   in
 
   let monocentric =
-      shell_p.Csp.monocentric &&
+      Csp.monocentric shell_p && Csp.monocentric shell_q &&
-      shell_q.Csp.monocentric &&
+      Cs.center (Csp.shell_a shell_p) = Cs.center (Csp.shell_a shell_q) 
-      Cs.center shell_p.Csp.shell_a  = 
-      Cs.center shell_q.Csp.shell_a 
   in
 
   (* Compute all integrals in the shell for each pair of significant shell pairs *)
 
-  let norm_coef_scale_p = shell_p.Csp.norm_coef_scale in
+  let norm_coef_scale_p = Csp.norm_coef_scale shell_p in
-  let norm_coef_scale_q = shell_q.Csp.norm_coef_scale in
+  let norm_coef_scale_q = Csp.norm_coef_scale shell_q in
   for ab=0 to (Array.length sp - 1) do
-    let cab = shell_p.Csp.coef.(ab)  in
+    let cab = (Csp.coef shell_p).(ab)  in
     let b = sp.(ab).Sp.j in
-    for cd=0 to (Array.length shell_q.Csp.shell_pairs - 1) do
+    for cd=0 to (Array.length (Csp.shell_pairs shell_q) - 1) do
       let coef_prod =
-        cab *. shell_q.Csp.coef.(cd)
+        cab *. (Csp.coef shell_q).(cd)
       in
       (** Screening on the product of coefficients *)
       try
@@ -325,8 +323,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
         in
 
         let expo_pq_inv =
-          shell_p.Csp.expo_inv.(ab) +.
+         (Csp.expo_inv shell_p).(ab) +.
-          shell_q.Csp.expo_inv.(cd) 
+         (Csp.expo_inv shell_q).(cd) 
         in
 
         let zero_m_array = 
@@ -341,7 +339,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
             in
             contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
           | _ -> 
-            let d = shell_q.Csp.shell_pairs.(cd).Sp.j in
+            let d = (Csp.shell_pairs shell_q).(cd).Sp.j in
             let map_1d = Zmap.create (4*maxm) in
             let map_2d = Zmap.create (Array.length class_indices) in
             let norm_coef_scale =
@@ -403,8 +401,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
                       angMom_a angMom_b angMom_c angMom_d
                       zero_m_array
                       (Cs.expo shell_b).(b) (Cs.expo shell_d).(d)
-                      shell_p.Csp.expo_inv.(ab)
+                      (Csp.expo_inv shell_p).(ab)
-                      shell_q.Csp.expo_inv.(cd)
+                      (Csp.expo_inv shell_q).(cd)
                       sp.(ab).Sp.center_ab sq.(cd).Sp.center_ab center_pq
                       sp.(ab).Sp.center_a  sq.(cd).Sp.center_a
                       map_1d map_2d 

Basis/TwoElectronRRVectorized.ml

@@ -554,16 +554,15 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
 
 let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
 
-  let shell_a = shell_p.Csp.shell_a
+  let shell_a = Csp.shell_a     shell_p
-  and shell_b = shell_p.Csp.shell_b
+  and shell_b = Csp.shell_b     shell_p
-  and shell_c = shell_q.Csp.shell_a
+  and shell_c = Csp.shell_a     shell_q
-  and shell_d = shell_q.Csp.shell_b
+  and shell_d = Csp.shell_b     shell_q
-  and sp = shell_p.Csp.shell_pairs
+  and sp      = Csp.shell_pairs shell_p
-  and sq = shell_q.Csp.shell_pairs
+  and sq      = Csp.shell_pairs shell_q
   in
   let maxm = 
-    shell_p.Csp.totAngMomInt +
+    Csp.totAngMomInt shell_p + Csp.totAngMomInt shell_q
-    shell_q.Csp.totAngMomInt 
   in
 
   (* Pre-computation of integral class indices *)
@@ -578,21 +577,20 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
   in
 
   let monocentric =
-      shell_p.Csp.monocentric &&
+      Csp.monocentric shell_p && Csp.monocentric shell_q &&
-      shell_q.Csp.monocentric &&
+      Cs.center (Csp.shell_a shell_p) =
-      Cs.center shell_p.Csp.shell_a =
+      Cs.center (Csp.shell_a shell_q)
-      Cs.center shell_q.Csp.shell_a
   in
 
   (** Screening on the product of coefficients *)
   let coef_max_p =
     Array.fold_left (fun accu x ->
       if (abs_float x) > accu then (abs_float x) else accu)
-      0. shell_p.Csp.coef
+      0. (Csp.coef shell_p)
   and coef_max_q =
     Array.fold_left (fun accu x ->
       if (abs_float x) > accu then (abs_float x) else accu)
-      0. shell_q.Csp.coef
+      0. (Csp.coef shell_q)
   in
 
   let rec build_list cutoff vec accu = function
@@ -602,10 +600,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
             else accu ) (k-1)
   in
   let p_list =
-    let vec = shell_p.Csp.coef  in
+    let vec = (Csp.coef shell_p) in
     build_list (cutoff /. coef_max_q) vec [] (Array.length vec - 1)
   and q_list =
-    let vec = shell_q.Csp.coef  in
+    let vec = (Csp.coef shell_q) in
     build_list (cutoff /. coef_max_p) vec [] (Array.length vec - 1)
   in
 
@@ -639,8 +637,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
             let coef =
               let result = Mat.make0 nq np in
               Lacaml.D.ger
-                (Vec.of_array @@ filter_q shell_q.Csp.coef)
+                (Vec.of_array @@ filter_q (Csp.coef shell_q))
-                (Vec.of_array @@ filter_p shell_p.Csp.coef)
+                (Vec.of_array @@ filter_p (Csp.coef shell_p))
                 result;
               result
             in
@@ -672,8 +670,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
     | _ -> 
 
       let coef =
-        let cp = filter_p shell_p.Csp.coef
+        let cp = filter_p (Csp.coef shell_p)
-        and cq = filter_q shell_q.Csp.coef
+        and cq = filter_q (Csp.coef shell_q)
         in
         Array.init np (fun l -> Array.init nq (fun k -> cq.(k) *. cp.(l)) )
       in
@@ -689,7 +687,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
       and expo_d =
         Array.map (fun shell_cd -> (Cs.expo shell_d).(shell_cd.Sp.j)) sq
       in
-      let norm_coef_scale_p = shell_p.Csp.norm_coef_scale in
+      let norm_coef_scale_p = Csp.norm_coef_scale shell_p in
 
       let center_pq =
         let result = 
@@ -790,7 +788,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
 
         let norm = 
           let norm_coef_scale_q =
-            shell_q.Csp.norm_coef_scale
+            Csp.norm_coef_scale shell_q
           in
           Array.to_list norm_coef_scale_p
           |> List.map (fun v1 ->
@@ -846,8 +844,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
                        zero_m_array
                       (expo_b, expo_d)
                       (expo_inv_p, expo_inv_q)
-                      (shell_p.Csp.center_ab,
+                      (Csp.center_ab shell_p,
-                       shell_q.Csp.center_ab, center_pq)
+                       Csp.center_ab shell_q, center_pq)
                       (center_pa, center_qc)
                       map_1d map_2d np nq
                   in