mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-26 21:33:30 +01:00
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 :
|
|
* <-------- N_int ---------->
|
|
* [| i1_alpha ; i2_alpha ; ... ;
|
|
* i1_beta ; i2_beta ; ... ; |]
|
|
* where each int64 is a list of 64 MOs. When the bit is set
|
|
* to 1, the MO is occupied.
|
|
*)
|
|
type t = int64 array [@@deriving sexp]
|
|
|
|
(** Transform to an int64 array *)
|
|
val to_int64_array : t -> int64 array
|
|
|
|
(** Create from an int64 array, checking the number of alpha
|
|
* and beta electrons *)
|
|
val of_int64_array : n_int:Qptypes.N_int_number.t ->
|
|
alpha:Qptypes.Elec_alpha_number.t ->
|
|
beta:Qptypes.Elec_beta_number.t ->
|
|
int64 array -> t
|
|
|
|
(** Split into an alpha-only and a beta-only determinant *)
|
|
val to_alpha_beta : t -> (int64 array)*(int64 array)
|
|
|
|
(** Transform to a bit list *)
|
|
val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
|
|
|
|
(** Create from a bit list *)
|
|
val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
|
|
alpha:Qptypes.Elec_alpha_number.t ->
|
|
beta:Qptypes.Elec_beta_number.t ->
|
|
Bitlist.t * Bitlist.t -> t
|
|
|
|
(** String representation *)
|
|
val to_string : mo_num:Qptypes.MO_number.t -> t -> string
|