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Spherical works
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@ -6,16 +6,42 @@ type t =
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| Canonical of Mat.t
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| Svd of Mat.t
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module Am = AngularMomentum
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module Bs = Basis
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module Cs = ContractedShell
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let make_canonical_spherical ~thresh ~overlap basis =
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let ao_num = Bs.size basis in
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let cart_sphe = Mat.make ao_num ao_num 0.
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and i = ref 0
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and n = ref 0 in
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Array.iter (fun shell ->
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let submatrix =
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SphericalToCartesian.matrix (Cs.ang_mom shell)
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in
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ignore @@ lacpy ~b:cart_sphe ~br:(!i+1) ~bc:(!n+1) submatrix;
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i := !i + Mat.dim1 submatrix;
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n := !n + Mat.dim2 submatrix;
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) (Bs.contracted_shells basis);
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let s = gemm ~transa:`T ~m:!n cart_sphe overlap in
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let overlap = gemm s ~n:!n cart_sphe in
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let s = canonical_ortho ~thresh ~overlap (Mat.identity !n) in
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gemm cart_sphe ~k:!n s
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let make_canonical ~cartesian ~thresh ~overlap =
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let make_canonical ~cartesian ~thresh ~basis ~overlap =
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let result =
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if cartesian then
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canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
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else
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(* TODO *)
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canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
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match basis with
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| None -> invalid_arg
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"Basis.t is required when cartesian=false in make_canonical"
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| Some basis ->
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make_canonical_spherical ~thresh ~overlap basis
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in
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Canonical result
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@ -41,8 +67,8 @@ let make_lowdin ~thresh ~overlap =
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let make ~cartesian ?(thresh=1.e-12) overlap =
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let make ~cartesian ?(thresh=1.e-12) ?basis overlap =
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(*
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make_lowdin ~thresh ~overlap
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*)
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make_canonical ~cartesian ~thresh ~overlap
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make_canonical ~cartesian ~basis ~thresh ~overlap
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@ -35,7 +35,7 @@ let make ?cartesian:(cartesian=true)
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{
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charge ;
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basis ; nuclei ; electrons ; overlap ;
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overlap_ortho = lazy (Orthonormalization.make ~cartesian (Lazy.force overlap));
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overlap_ortho = lazy (Orthonormalization.make ~cartesian ~basis (Lazy.force overlap));
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eN_ints = lazy (NucInt.of_basis_nuclei basis nuclei);
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kin_ints = lazy (KinInt.of_basis basis);
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ee_ints = lazy (ERI.of_basis basis);
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File diff suppressed because it is too large
Load Diff
@ -1,6 +1,6 @@
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(** Conversion from spherical coordinate to cartesian corrdinates. *)
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val matrix : AngularMomentum.t -> float array
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val matrix : AngularMomentum.t -> Lacaml.D.Mat.t
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(** Returns a transformation matrix to rotate between the basis of atom-centered
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spherical coordinates to x,y,z coordinates.
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@ -197,6 +197,10 @@ let canonical_ortho ?thresh:(thresh=1.e-6) ~overlap c =
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gemm c u
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let debug_matrix name a =
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Format.printf "@[<2>%s =@\n@\n@[%a@]@]@\n@\n" name pp_mat a
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(** {2 Printers} *)
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@ -73,6 +73,8 @@ val canonical_ortho: ?thresh:float -> overlap:Lacaml.D.mat -> Lacaml.D.mat -> La
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(** Canonical orthogonalization. [overlap] is the overlap matrix, and the last argument
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contains the vectors to orthogonalize. *)
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val debug_matrix: string -> Lacaml.D.mat -> unit
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(** Prints a matrix in stdout for debug *)
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(** {2 Printers} *)
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val pp_float_array_size : Format.formatter -> float array -> unit
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