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21 lines
650 B
OCaml
21 lines
650 B
OCaml
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open Qptypes;;
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(** A long basis is a basis set where
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* all the P orbitals are converted to x, y, z
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* all the D orbitals are converted to xx, xy, xz, yy, yx
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* etc
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*)
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type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list [@@deriving sexp]
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(** Transform a basis to a long basis *)
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val of_basis :
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(Gto.t * Nucl_number.t) list -> (Symmetry.Xyz.t * Gto.t * Nucl_number.t) list
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(** Transform a long basis to a basis *)
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val to_basis :
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(Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> (Gto.t * Nucl_number.t) list
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(** Convert the basis into its string representation *)
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val to_string :
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(Symmetry.Xyz.t * Gto.t * Nucl_number.t) list -> string
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