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69 lines
1.8 KiB
OCaml
69 lines
1.8 KiB
OCaml
open Util
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open Lacaml.D
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type t = 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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module Ov = Overlap
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let make_canonical ~thresh ~basis ~cartesian ~overlap =
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let overlap_matrix = Ov.matrix overlap in
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let make_canonical_spherical 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_matrix in
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let overlap_matrix = gemm s ~n:!n cart_sphe in
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let s = canonical_ortho ~thresh ~overlap:overlap_matrix (Mat.identity !n) in
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gemm cart_sphe ~k:!n s
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in
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if cartesian then
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canonical_ortho ~thresh ~overlap:overlap_matrix (Mat.identity @@ Mat.dim1 overlap_matrix)
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else
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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 -> make_canonical_spherical basis
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let make_lowdin ~thresh ~overlap =
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let overlap_matrix = Ov.matrix overlap in
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let u_vec, u_val = diagonalize_symm overlap_matrix in
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Vec.iter (fun x -> if x < thresh then
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invalid_arg (__FILE__^": make_lowdin") ) u_val;
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let u_val = Vec.reci (Vec.sqrt u_val) in
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let u_vec' =
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Mat.init_cols (Mat.dim1 u_vec) (Mat.dim2 u_vec) (fun i j -> u_vec.{i,j} *. u_val.{j})
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in
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gemm u_vec' ~transb:`T u_vec
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let make ?(thresh=1.e-12) ?basis ~cartesian overlap =
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(*
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make_lowdin ~thresh ~overlap
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*)
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make_canonical ~thresh ~basis ~cartesian ~overlap
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