mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-18 20:12:26 +01:00
80 lines
2.6 KiB
OCaml
80 lines
2.6 KiB
OCaml
(** Storage for four-index data (integrals, density matrices, ...).
|
|
|
|
There are two kinds of ordering of indices:
|
|
|
|
- Physicist's : {% $\langle i j | k l \rangle$ %}
|
|
- Chemist's : {% $(ij|kl)$ %}
|
|
|
|
*)
|
|
|
|
type 'a t
|
|
|
|
(** Element for the stream *)
|
|
type element =
|
|
{
|
|
i_r1: int ;
|
|
j_r2: int ;
|
|
k_r1: int ;
|
|
l_r2: int ;
|
|
value: float
|
|
}
|
|
|
|
val create : size:int -> [< `Dense | `Sparse ] -> 'a t
|
|
(** If [`Dense] is chosen, internally the data is stored as a 4-dimensional
|
|
[Bigarray]. Else, it is stored as a hash table.
|
|
*)
|
|
|
|
(** {2 Accessors} *)
|
|
|
|
val size : 'a t -> int
|
|
(** Number of stored elements *)
|
|
|
|
val get_chem : 'a t -> int -> int -> int -> int -> float
|
|
(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
|
|
|
|
val get_phys : 'a t -> int -> int -> int -> int -> float
|
|
(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
|
|
|
|
val set_chem : 'a t -> int -> int -> int -> int -> float -> unit
|
|
(** Set an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
|
|
|
|
val set_phys : 'a t -> int -> int -> int -> int -> float -> unit
|
|
(** Set an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
|
|
|
|
val increment_chem : 'a t -> int -> int -> int -> int -> float -> unit
|
|
(** Increments an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
|
|
|
|
val increment_phys : 'a t -> int -> int -> int -> int -> float -> unit
|
|
(** Increments an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
|
|
|
|
val get_chem_all_i : 'a t -> j:int -> k:int -> l:int -> 'a Vector.t
|
|
(** Get all integrals in an array [a.{i} =] {% $(\cdot j|kl)$ %} . *)
|
|
|
|
val get_phys_all_i : 'a t -> j:int -> k:int -> l:int -> 'a Vector.t
|
|
(** Get all integrals in an array [a.{i} =] {% $\langle \cdot j|kl \rangle$ %} . *)
|
|
|
|
val get_chem_all_ij : 'a t -> k:int -> l:int -> ('a,'a) Matrix.t
|
|
(** Get all integrals in an array [a.{i,j} =] {% $(\cdot \cdot|kl)$ %} . *)
|
|
|
|
val get_phys_all_ij : 'a t -> k:int -> l:int -> ('a,'a) Matrix.t
|
|
(** Get all integrals in an array [a.{i,j} =] {% $\langle \cdot \cdot|kl \rangle$ %} . *)
|
|
|
|
val to_stream : 'a t -> element Stream.t
|
|
(** Retrun the data structure as a stream. *)
|
|
|
|
val to_list : 'a t -> element list
|
|
(** Retrun the data structure as a list. *)
|
|
|
|
val four_index_transform : ('a,'b) Matrix.t -> 'a t -> 'b t
|
|
(** Perform a four-index transformation *)
|
|
|
|
(** {2 I/O} *)
|
|
|
|
val to_file : ?cutoff:float -> filename:string -> 'a t -> unit
|
|
(** Write the data to file, using the physicist's ordering. *)
|
|
|
|
val of_file : size:int -> sparsity:[< `Dense | `Sparse ]
|
|
-> Scanf.Scanning.file_name -> 'a t
|
|
(** Read from a text file with format ["%d %d %d %d %f"]. *)
|
|
|