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https://github.com/LCPQ/quantum_package
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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 with 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_tot_num:Qptypes.MO_number.t -> t -> string
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