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56 lines
1.2 KiB
OCaml
56 lines
1.2 KiB
OCaml
type t = Contracted_shell_type.t
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(** Returns the number of contracted Gaussians *)
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val size : t -> int
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(** Returns the i-th exponent *)
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val expo : t -> int -> float
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(** Returns the i-th contraction coefficient *)
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val coef : t -> int -> float
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(** Point on which all the Gaussians are centered *)
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val center : t -> Coordinate.t
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(** Total angular momentum *)
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val totAngMom : t -> Angular_momentum.t
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(** Normalization coefficient of the class corresponding to the i-th contraction *)
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val norm_coef : t -> int -> float
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(** Inside a class, the norm is the norm of the function with (totAngMom,0,0) *.
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this scaling factor *)
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val norm_coef_scale : t -> float array
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(** The index in the array of contracted shells *)
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val index : t -> int
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(** Returns a copy of the contracted shell with a modified index *)
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val with_index : t -> int -> t
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(** The array of Zkeys corresponding to the powers of (x,y,z) in the class *)
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val powers : t -> Zkey.t array
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(** Pretty-printing of the contracted shell in a string *)
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val to_string : t -> string
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(** Creates a contracted shell *)
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val make :
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index:int ->
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expo:float array ->
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coef:float array ->
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center:Coordinate.t -> totAngMom:Angular_momentum.t -> t
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