mirror of https://gitlab.com/scemama/QCaml.git
47 lines
1.1 KiB
OCaml
47 lines
1.1 KiB
OCaml
(**
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The space built with determinants made with same-spin spinorbitals.
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*)
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type t
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(** {1 Accessors} *)
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val size : t -> int
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(** Number of determinants in the space. *)
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val spin_determinants : t -> Spindeterminant.t array
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(** All the spin-determinants belonging to the space. *)
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val elec_num : t -> int
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(** Number of (same-spin) electrons occupying the 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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(** {1 Creation} *)
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val fci_of_mo_basis : frozen_core:bool -> MOBasis.t -> int -> t
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(** Create a space of all possible ways to put [n_elec-ncore] electrons in the
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[Active] MOs. 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 -> int -> t
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(** [cas_of_mo_basis mo_basis n_elec n m] creates a CAS(n,m) space of
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[Active] MOs. The unoccupied MOs are [Virtual], and the occupied MOs
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are [Core] and [Inactive].
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*)
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(** {2 Printing} *)
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val pp : Format.formatter -> t -> unit
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