2018-05-30 09:19:49 +02:00
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(** Orthonormalization of the basis. *)
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2020-09-26 12:02:53 +02:00
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open Qcaml_gaussian_basis
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open Qcaml_linear_algebra
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2018-06-13 19:03:42 +02:00
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2020-10-02 18:55:19 +02:00
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type t = (Basis.t, Basis.t) Matrix.t
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2018-05-30 09:19:49 +02:00
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val make: ?thresh:float -> ?basis:Basis.t -> cartesian:bool -> Overlap.t -> t
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(** Returns a matrix or orthonormal vectors in the basis. The vectors are
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linearly independent up to a threshold [thresh]. If [cartesian] is
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[false], the [basis] argument needs to be given and the space spanned by
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the vectors is the same as the space spanned by the basis in spherical
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coordinates (5d,7f,...).
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*)
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2020-09-26 12:02:53 +02:00
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val make_lowdin: thresh:float -> overlap:Overlap.t -> t
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(** Lowdin orthonormalization *)
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