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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-06 20:43:33 +01:00

Spherical works

This commit is contained in:
Anthony Scemama 2018-05-30 01:15:45 +02:00
parent 57f8c0710c
commit 45d0c546ad
6 changed files with 661 additions and 622 deletions

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@ -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_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 ~overlap =
let make_canonical ~cartesian ~thresh ~basis ~overlap =
let result =
if cartesian then
canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
else
(* TODO *)
canonical_ortho ~thresh ~overlap (Mat.identity @@ Mat.dim1 overlap)
match basis with
| 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

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@ -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);

File diff suppressed because it is too large Load Diff

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@ -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.

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@ -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} *)

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@ -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