Spherical works

Basis/Orthonormalization.ml

@@ -6,16 +6,42 @@ type t =
 | Canonical of Mat.t
 | Svd       of Mat.t
 
+module Am  = AngularMomentum
+module Bs  = Basis
+module Cs  = ContractedShell
 
 
   
-let make_canonical ~cartesian ~thresh ~overlap =
+let make_canonical_spherical ~thresh ~overlap basis =
+  let ao_num = Bs.size basis in
+  let cart_sphe = Mat.make ao_num ao_num 0. 
+  and i = ref 0 
+  and n = ref 0 in
+  Array.iter (fun shell ->
+     let submatrix =
+        SphericalToCartesian.matrix (Cs.ang_mom shell)
+      in
+      ignore @@ lacpy ~b:cart_sphe ~br:(!i+1) ~bc:(!n+1) submatrix;
+      i := !i + Mat.dim1 submatrix;
+      n := !n + Mat.dim2 submatrix;
+     ) (Bs.contracted_shells basis);
+  let s = gemm ~transa:`T  ~m:!n cart_sphe overlap in
+  let overlap = gemm s ~n:!n cart_sphe in
+  let s = canonical_ortho ~thresh ~overlap (Mat.identity !n) in
+  gemm cart_sphe ~k:!n s
+
+
+
+let make_canonical ~cartesian ~thresh ~basis ~overlap =
   let result = 
     if cartesian then
       canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
     else
-      (* TODO *)
+      match basis with
-      canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
+      | None -> invalid_arg
+                "Basis.t is required when cartesian=false in make_canonical"
+      | Some basis -> 
+                make_canonical_spherical ~thresh ~overlap basis
   in
   Canonical result
 
@@ -41,8 +67,8 @@ let make_lowdin ~thresh ~overlap =
      
 
 
-let make ~cartesian ?(thresh=1.e-12) overlap =
+let make ~cartesian ?(thresh=1.e-12) ?basis overlap =
   (*
   make_lowdin ~thresh ~overlap
   *)
-  make_canonical ~cartesian ~thresh ~overlap
+  make_canonical ~cartesian ~basis ~thresh ~overlap

Simulation.ml

@@ -35,7 +35,7 @@ let make ?cartesian:(cartesian=true)
   {
     charge ; 
     basis ; nuclei ; electrons ; overlap ;
-    overlap_ortho = lazy (Orthonormalization.make ~cartesian (Lazy.force overlap));
+    overlap_ortho = lazy (Orthonormalization.make ~cartesian ~basis (Lazy.force overlap));
     eN_ints  = lazy (NucInt.of_basis_nuclei basis nuclei);
     kin_ints = lazy (KinInt.of_basis basis);
     ee_ints  = lazy (ERI.of_basis basis);

Utils/SphericalToCartesian.mli

@@ -1,6 +1,6 @@
 (** Conversion from spherical coordinate to cartesian corrdinates. *)
 
-val matrix : AngularMomentum.t -> float array
+val matrix : AngularMomentum.t -> Lacaml.D.Mat.t
 (** Returns a transformation matrix to rotate between the basis of atom-centered
     spherical coordinates to x,y,z coordinates.
 

Utils/Util.ml

@@ -197,6 +197,10 @@ let canonical_ortho ?thresh:(thresh=1.e-6) ~overlap c =
   gemm c u
 
 
+let debug_matrix name a =
+  Format.printf "@[<2>%s =@\n@\n@[%a@]@]@\n@\n" name pp_mat a
+
+
 
 (** {2 Printers} *)
 

Utils/Util.mli

@@ -73,6 +73,8 @@ val canonical_ortho: ?thresh:float -> overlap:Lacaml.D.mat -> Lacaml.D.mat -> La
 (** Canonical orthogonalization. [overlap] is the overlap matrix, and the last argument
     contains the vectors to orthogonalize. *)
 
+val debug_matrix: string -> Lacaml.D.mat -> unit
+(** Prints a matrix in stdout for debug *)
 
 (** {2 Printers} *)
 val pp_float_array_size : Format.formatter -> float array -> unit