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Changed integral storage to Float32
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@ -77,7 +77,7 @@ let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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| Some cspc ->
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let cls = class_of_contracted_shell_pair_couple cspc in
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(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
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| None -> (pair, -1.)
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| None -> (pair, -1.)
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) shell_pairs
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|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
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|> List.map fst
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@ -2,8 +2,9 @@ let max_index = 1 lsl 14
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type index_pair = { first : int ; second : int }
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type storage_t =
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| Dense of (float, Bigarray.float64_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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| Dense of (float, Bigarray.float32_elt, Bigarray.fortran_layout) Bigarray.Genarray.t
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| Sparse of (int, float) Hashtbl.t
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type t =
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@ -81,7 +82,7 @@ let create ~size sparsity =
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match sparsity with
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| `Dense ->
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let result =
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Bigarray.Genarray.create Float64 Bigarray.fortran_layout [| size ; size ; size ; size |]
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Bigarray.Genarray.create Float32 Bigarray.fortran_layout [| size ; size ; size ; size |]
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in
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Bigarray.Genarray.fill result 0.;
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Dense result
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25
Utils/FourIdxStorage.mli
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25
Utils/FourIdxStorage.mli
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@ -0,0 +1,25 @@
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(** 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 : { \[ ( i j | k l ) \] }
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*)
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type t
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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 get_chem : t -> int -> int -> int -> int -> float
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val get_phys : t -> int -> int -> int -> int -> float
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val set_chem : t -> int -> int -> int -> int -> float -> unit
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val set_phys : t -> int -> int -> int -> int -> float -> unit
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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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