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75 lines
2.2 KiB
OCaml
75 lines
2.2 KiB
OCaml
(**
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The determinant space in which we solve the Schrodinger equation.
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*)
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type t
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type arbitrary_space =
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{
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det : int array array ;
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det_alfa : Spindeterminant.t array ;
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det_beta : Spindeterminant.t array ;
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index_start : int array;
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}
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type determinant_storage =
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| Arbitrary of arbitrary_space
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| Spin of (Spindeterminant.t array * Spindeterminant.t array)
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(** {1 Accessors} *)
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val n_alfa : t -> int
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(** Number of {% $\alpha$ %} electrons in the {% $\alpha$ %} MOs. *)
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val n_beta : t -> int
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(** Number of {% $\beta$ %} electrons in the {% $\beta$ %} MOs. *)
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val mo_class : t -> MOClass.t
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(** The MO classes used to generate the space. *)
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val mo_basis : t -> MOBasis.t
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(** The MO basis on which the determinants are expanded. *)
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val determinants : t -> determinant_storage
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(** All the determinants belonging to the space. *)
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val determinants_array : t -> Determinant.t array
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(** All the determinants belonging to the space. *)
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val determinant_stream : t -> Determinant.t Stream.t
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(** All the determinants belonging to the space, as a stream. *)
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val size : t -> int
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(** Size of the determinant space *)
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val fock_diag : t -> Determinant.t -> float array * float array
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(** Returns the diagonal of the {% $\alpha$ %} and {% $\beta$ %} Fock matrices.
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The zero elements contain the energy of the determinant.
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*)
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val fci_of_mo_basis : MOBasis.t -> frozen_core:bool -> t
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(** Creates a space of all possible ways to put [n_alfa] electrons in the {% $\alpha$ %}
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[Active] MOs and [n_beta] electrons in the {% $\beta$ %} [Active] MOs.
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All other MOs are untouched.
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*)
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val cas_of_mo_basis : MOBasis.t -> frozen_core:bool -> int -> int -> t
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(** Creates a CAS(n,m) space of determinants. *)
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val fci_f12_of_mo_basis : MOBasis.t -> frozen_core:bool -> int -> t
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(** Creates the active space to perform a FCI-F12 with an
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auxiliary basis set. *)
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val cas_f12_of_mo_basis : MOBasis.t -> frozen_core:bool -> int -> int -> int -> t
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(** [cas_of_mo_basis mo_basis m n mo_num] Creates a CAS(n,m) space
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of determinants with an auxiliary basis set defined as the MOs from
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[mo_num+1] to [MOBasis.size mo_basis].
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*)
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(** {2 Printing} *)
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val pp_det_space : Format.formatter -> t -> unit
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