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80 lines
2.5 KiB
OCaml
80 lines
2.5 KiB
OCaml
(** Storage for four-index data (integrals, density matrices, ...).
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There are two kinds of ordering of indices:
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- Physicist's : {% $\langle i j | k l \rangle$ %}
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- Chemist's : {% $(ij|kl)$ %}
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*)
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type t
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(** Element for the stream *)
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type element =
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{
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i_r1: int ;
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j_r2: int ;
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k_r1: int ;
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l_r2: int ;
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value: float
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}
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val create : size:int -> [< `Dense | `Sparse ] -> t
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(** If [`Dense] is chosen, internally the data is stored as a 4-dimensional
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[Bigarray]. Else, it is stored as a hash table.
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*)
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(** {2 Accessors} *)
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val size : t -> int
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(** Number of stored elements *)
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val get_chem : t -> int -> int -> int -> int -> float
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(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
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val get_phys : t -> int -> int -> int -> int -> float
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(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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val set_chem : t -> int -> int -> int -> int -> float -> unit
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(** Set an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
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val set_phys : t -> int -> int -> int -> int -> float -> unit
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(** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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val increment_chem : t -> int -> int -> int -> int -> float -> unit
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(** Increments an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
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val increment_phys : t -> int -> int -> int -> int -> float -> unit
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(** Increments an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
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val get_chem_all_i : t -> j:int -> k:int -> l:int -> Vector.t
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(** Get all integrals in an array [a.{i} =] {% $(\cdot j|kl)$ %} . *)
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val get_phys_all_i : t -> j:int -> k:int -> l:int -> Vector.t
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(** Get all integrals in an array [a.{i} =] {% $\langle \cdot j|kl \rangle$ %} . *)
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val get_chem_all_ij : t -> k:int -> l:int -> Matrix.t
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(** Get all integrals in an array [a.{i,j} =] {% $(\cdot \cdot|kl)$ %} . *)
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val get_phys_all_ij : t -> k:int -> l:int -> Matrix.t
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(** Get all integrals in an array [a.{i,j} =] {% $\langle \cdot \cdot|kl \rangle$ %} . *)
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val to_stream : t -> element Stream.t
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(** Retrun the data structure as a stream. *)
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val to_list : t -> element list
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(** Retrun the data structure as a list. *)
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val four_index_transform : Matrix.t -> t -> t
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(** Perform a four-index transformation *)
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(** {2 I/O} *)
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val to_file : ?cutoff:float -> filename:string -> t -> unit
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(** Write the data to file, using the physicist's ordering. *)
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val of_file : size:int -> sparsity:[< `Dense | `Sparse ]
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-> Scanf.Scanning.file_name -> t
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(** Read from a text file with format ["%d %d %d %d %f"]. *)
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