mirror of https://gitlab.com/scemama/QCaml.git
37 lines
943 B
OCaml
37 lines
943 B
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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(** {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.t array
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(** All the determinants belonging to the space. *)
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val size : t -> int
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(** Size of the determinant space *)
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val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> 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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(** {2 Printing} *)
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val pp_det_space : Format.formatter -> t -> unit
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