mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 03:15:34 +02:00
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path
34 lines
1.0 KiB
OCaml
34 lines
1.0 KiB
OCaml
(** Determinants are stored as follows :
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* <-------- N_int ---------->
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* [| i1_alpha ; i2_alpha ; ... ;
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* i1_beta ; i2_beta ; ... ; |]
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* where each int64 is a list of 64 MOs. When the bit is set
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* to 1, the MO is occupied.
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*)
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type t = int64 array [@@deriving sexp]
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(** Transform to an int64 array *)
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val to_int64_array : t -> int64 array
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(** Create from an int64 array, checking the number of alpha
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* and beta electrons *)
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val of_int64_array : n_int:Qptypes.N_int_number.t ->
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alpha:Qptypes.Elec_alpha_number.t ->
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beta:Qptypes.Elec_beta_number.t ->
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int64 array -> t
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(** Split into an alpha-only and a beta-only determinant *)
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val to_alpha_beta : t -> (int64 array)*(int64 array)
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(** Transform to a bit list *)
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val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
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(** Create from a bit list *)
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val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
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alpha:Qptypes.Elec_alpha_number.t ->
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beta:Qptypes.Elec_beta_number.t ->
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Bitlist.t * Bitlist.t -> t
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(** String representation *)
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val to_string : mo_num:Qptypes.MO_number.t -> t -> string
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