Added exponential of matrix

common/lib/constants.ml

@@ -1,5 +1,5 @@
-let integrals_cutoff  = 1.e-15
-let epsilon = 1.e-20
+let epsilon = 2.e-15
+let integrals_cutoff = epsilon
 
 (** Constants *)
 let pi = acos (-1.)

linear_algebra/lib/matrix.ml

@@ -1,4 +1,5 @@
 open Lacaml.D
+open Common
 
 type ('a, 'b) t = Mat.t
 
@@ -352,6 +353,16 @@ let scale_cols a v =
   a'
 
 
+let scale_rows_inplace v a =
+  let v' = Vector.to_bigarray_inplace v in
+  Mat.scal_rows v' a
+
+let scale_rows v a =
+  let a' = copy a in
+  let v' = Vector.to_bigarray_inplace v in
+  Mat.scal_rows v' a' ;
+  a'
+
 let svd  a =
   let d, u, vt = 
     gesvd (lacpy a)
@@ -382,24 +393,48 @@ let qr a =
   q, r
 
   
-let exponential a =
+let exponential_iterative a =
   assert (dim1 a = dim2 a);
-  let a = to_bigarray_inplace a in
-  let n = Mat.dim1 a in
-  let a2 = Lacaml.D.gemm a a in
-  let (lv, wr, _wi, rv) = Lacaml.D.geev a2 in
-  let tau = Vec.map (fun x -> -. sqrt x) wr in
-  let cos_tau =
-    Mat.init_cols n n (fun i j ->
-                    if i<>j then 0. else cos tau.{i})
+  let rec loop result accu n =
+    let b = scale (1./.n) a in
+    let new_accu = gemm accu b in
+    let residual =
+      sub new_accu accu
+      |> amax
+      |> abs_float
     in
-  let sin_tau =
-    Mat.init_cols n n (fun i j ->
-                    if i<>j then 0. else (sin tau.{i}) /. tau.{i})
+    let result = add result new_accu in
+    if residual > Constants.epsilon then
+      loop result new_accu (n+.1.)
+    else
+      result
   in
-  let g = Lacaml.D.gemm in
-  Mat.add (g lv @@ g cos_tau rv) (g lv @@ g sin_tau @@ g rv a)
-  |> of_bigarray_inplace
+  let id = identity (dim1 a) in
+  loop id id 1.
+
+
+let exponential a =
+  
+  let n = dim1 a in
+  assert (n = dim2 a);
+  let a2 = gemm a a in
+  let (u, w, vt) = svd a2 in
+  let tau = Vector.map (fun x -> -. sqrt x) w in
+  let cos_tau = Vector.cos tau in
+  let sin_tau_tau = Vector.mul (Vector.sin tau) (Vector.reci tau) in
+  let result = 
+    add (gemm (scale_cols u cos_tau) vt) (gemm (scale_cols u sin_tau_tau) @@ gemm vt a)
+  in
+  
+  (* Post-condition: Check if exp(-A) * exp(A) = I *)
+  let id = identity n in
+  let test = 
+    gemm_tn ~beta:(-.1.0) ~c:id result result
+    |> amax
+    |> abs_float
+  in
+  assert (test < Constants.epsilon);
+  result
 
 
 let to_file ~filename ?(sym=false) ?(cutoff=0.) t =

linear_algebra/lib/matrix.mli

@@ -171,6 +171,12 @@ val scale_cols: ('a,'b) t -> 'b Vector.t -> ('a,'b) t
 val scale_cols_inplace: ('a,'b) t -> 'b Vector.t -> unit
 (** Multiplies the matrix by a constant *)
   
+val scale_rows: 'a Vector.t -> ('a,'b) t -> ('a,'b) t
+(** Multiplies the matrix by a constant *)
+  
+val scale_rows_inplace: 'a Vector.t -> ('a,'b) t -> unit
+(** Multiplies the matrix by a constant *)
+  
 val sycon: ('a,'b) t -> float
 (** Returns the condition number of a matrix *)
   
@@ -300,6 +306,9 @@ val diagonalize_symm : ('a,'a) t -> ('a,'a) t * 'a Vector.t
 val exponential : ('a,'a) t -> ('a,'a) t
 (** Computes the exponential of a square matrix. *)
 
+val exponential_iterative : ('a,'a) t -> ('a,'a) t
+(** Computes the exponential of a square matrix with an iteratve algorithm. *)
+
 val xt_o_x : o:('a,'a) t -> x:('a,'b) t -> ('b,'b) t
 (** Computes {% $\mathbf{X^\dag\, O\, X}$ %} *)