Added ERI type

Basis/ERI.ml

@@ -4,16 +4,88 @@ open Util
 open Constants
 open Bigarray
 
-type t = (float, float32_elt, fortran_layout) Bigarray.Genarray.t
+let max_ao = 1 lsl 14
 
-let get ~r1 ~r2 t =
+type index_pair = { first : int ; second : int }
-  let i,k = r1
+
-  and j,l = r2
+type t = 
+  | Dense  of (float, float64_elt, fortran_layout) Bigarray.Genarray.t
+  | Sparse of (int, float) Hashtbl.t
+
+
+let key_of_indices ~r1 ~r2 =
+  let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
+  let i,k = if i<=k then i,k else k,i
+  and j,l = if j<=l then j,l else l,j in
+  let i,k,j,l = if k<=l then i,k,j,l else j,l,i,k in
+  ((((((i lsl 15) lor k) lsl 15) lor j) lsl 15) lor l)
+
+
+let get ~r1 ~r2 = function
+  | Dense  t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in t.{i,j,k,l}
+  | Sparse t -> let key = key_of_indices ~r1 ~r2 in
+                try Hashtbl.find t key
+                with Not_found -> 0.
+
+
+let set ~r1 ~r2 ~value = function
+  | Dense  t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
+                t.{i,j,k,l} <- value;
+                t.{k,j,i,l} <- value;
+                t.{i,l,k,j} <- value;
+                t.{k,l,i,j} <- value;
+                t.{j,i,l,k} <- value;
+                t.{j,k,l,i} <- value;
+                t.{l,i,j,k} <- value;
+                t.{l,k,j,i} <- value;
+
+  | Sparse t -> let key = key_of_indices ~r1 ~r2 in
+                Hashtbl.replace t key value
+    
+
+let increment ~r1 ~r2 ~value = function
+  | Dense  t -> let { first=i ; second=k } = r1 and { first=j ; second=l } = r2 in
+                t.{i,j,k,l} <- t.{i,j,k,l} +. value;
+                t.{k,j,i,l} <- t.{k,j,i,l} +. value;
+                t.{i,l,k,j} <- t.{i,l,k,j} +. value;
+                t.{k,l,i,j} <- t.{k,l,i,j} +. value;
+                t.{j,i,l,k} <- t.{j,i,l,k} +. value;
+                t.{j,k,l,i} <- t.{j,k,l,i} +. value;
+                t.{l,i,j,k} <- t.{l,i,j,k} +. value;
+                t.{l,k,j,i} <- t.{l,k,j,i} +. value;
+  | Sparse t -> let key = key_of_indices ~r1 ~r2 in
+                let old_value =
+                  try Hashtbl.find t key
+                  with Not_found -> 0.
                 in
-  t.{i,k,j,l}
+                Hashtbl.replace t key (old_value +. value)
     
-let get_chem t i j k l = get ~r1:(i,j) ~r2:(k,l) t
+
-let get_phys t i j k l = get ~r1:(i,k) ~r2:(j,l) t
+let create = function
+  | `Dense n -> 
+    let eri_array = 
+      Genarray.create Float64 fortran_layout [| n ; n ; n ; n|]
+    in
+    Genarray.fill eri_array 0.;
+    Dense eri_array
+
+  | `Sparse n -> 
+    let eri_array = Hashtbl.create (n*n+13) in
+    Hashtbl.add eri_array (-1) (float_of_int n);
+    Sparse eri_array
+
+let size = function
+  | Dense t -> Genarray.nth_dim t 3
+  | Sparse t -> Hashtbl.find t (-1) |> int_of_float
+
+(** TODO : remove epsilons *)
+
+
+let get_chem t i j k l = get ~r1:{ first=i ; second=j } ~r2:{ first=k ; second=l } t
+let get_phys t i j k l = get ~r1:{ first=i ; second=k } ~r2:{ first=j ; second=l } t
+
+let set_chem t i j k l value = set ~r1:{ first=i ; second=j } ~r2:{ first=k ; second=l } ~value t
+let set_phys t i j k l value = set ~r1:{ first=i ; second=k } ~r2:{ first=j ; second=l } ~value t 
 
 
 module Am  = AngularMomentum
@@ -140,9 +212,11 @@ let of_basis basis =
 
   (* 4D data initialization *)
   let eri_array = 
-    Genarray.create Float32 fortran_layout [| n ; n ; n ; n|]
+    (*
+    create (`Dense n)
+    *)
+    create (`Sparse n)
   in
-  Genarray.fill eri_array 0.;
 
   (* Compute ERIs *)
 
@@ -229,14 +303,7 @@ let of_basis basis =
                               let value = 
                                 Zmap.find cls key 
                               in
-                              eri_array.{i_c,k_c,j_c,l_c} <- value;
+                              set_chem eri_array i_c j_c k_c l_c value;
-                              eri_array.{j_c,k_c,i_c,l_c} <- value;
-                              eri_array.{i_c,l_c,j_c,k_c} <- value;
-                              eri_array.{j_c,l_c,i_c,k_c} <- value;
-                              eri_array.{k_c,i_c,l_c,j_c} <- value;
-                              eri_array.{k_c,j_c,l_c,i_c} <- value;
-                              eri_array.{l_c,i_c,k_c,j_c} <- value;
-                              eri_array.{l_c,j_c,k_c,i_c} <- value;
                               if (abs_float value > cutoff) then
                                 (inn := !inn + 1;
                                 )
@@ -259,11 +326,11 @@ let of_basis basis =
 let to_file ~filename eri_array =
   let oc = open_out filename in
   (* Print ERIs *)
-  for l_c=1 to (Genarray.nth_dim eri_array 3) do
+  for l_c=1 to size eri_array do
     for k_c=1 to l_c do
       for j_c=1 to l_c do
         for i_c=1 to k_c do
-          let value = eri_array.{i_c,j_c,k_c,l_c} in
+          let value = get_phys eri_array i_c j_c k_c l_c in
           if (abs_float value > cutoff) then
             Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c j_c k_c l_c value;
         done;

Basis/ERI.mli

@@ -1,5 +1,4 @@
 type t 
-val get : r1:int * int -> r2:int * int -> t -> float
 val get_chem : t -> int -> int -> int -> int -> float
 val get_phys : t -> int -> int -> int -> int -> float
 

HartreeFock/Fock.ml

@@ -23,8 +23,8 @@ let make ~density simulation =
         if abs_float p > epsilon then
           for mu = 1 to nu do
             m_F.{mu,nu} <- m_F.{mu,nu} +.  p *. 
-                          (ERI.get_chem m_G mu lambda nu sigma
+                          (ERI.get_phys m_G mu lambda nu sigma
-                           -. 0.5 *. ERI.get_chem m_G mu lambda sigma nu)
+                           -. 0.5 *. ERI.get_phys m_G mu lambda sigma nu)
           done
       done
     done