mirror of https://gitlab.com/scemama/QCaml.git
88 lines
2.8 KiB
OCaml
88 lines
2.8 KiB
OCaml
(** A datastructure to represent pairs of contracted shells.
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A contracted shell pair is a product of two {!ContractedShell.t}:
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{% \begin{align*}
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\varphi_{ab}(r) & = \chi_a(r) \times \chi_b(r) \\
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& = P_a \sum_{i=1}^{m_a} \mathcal{N}_i^a f_i[P_a] d_i^a \exp \left( -\alpha_i^a |r-R_a|^2 \right) \times
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P_b \sum_{j=1}^{m_b} \mathcal{N}_j^b f_j[P_b] d_j^b \exp \left( -\alpha_j^b |r-R_b|^2 \right) \\
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& = P_a P_b \sum_{i=1}^{m_a} \sum_{j=1}^{m_b} \left( \mathcal{N}_i^a \mathcal{N}_j^b \right) \left( f_i[P_a] f_j[P_b] \right) \left( d_i^a d_j^b \right) \exp \left( -\alpha_i^a |r-R_a|^2 -\alpha_j^b |r-R_b|^2 \right) \\
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\end{align*} %}
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*)
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type t
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val make : ?cutoff:float -> ContractedShell.t -> ContractedShell.t -> t option
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(** Creates an contracted shell pair {% $\varphi_{ab}$ %} from a contracted
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shell {% $\chi_a$ %} (first argument) and a contracted shell {% $\chi_b$ %}
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(second argument).
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The contracted shell pair contains the only pairs of primitives for which
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the norm is greater than [cutoff].
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The function returns [None] if all the primitive shell pairs are not
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significant, or if the index of the 1st primitive is smaller than the index
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of the second primitive.
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*)
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val of_contracted_shell_array : ?cutoff:float -> ContractedShell.t array -> t list
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(** Creates all possible contracted shell pairs from an array of contracted shells.
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Only significant shell pairs are kept.
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*)
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val shell_a : t -> ContractedShell.t
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(** Returns the first {!ContractedShell.t} {% $\chi_a$ %} which was used to
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build the contracted shell pair.
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*)
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val shell_b : t -> ContractedShell.t
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(** Returns the second {!ContractedShell.t} {% $\chi_b$ %} which was used to
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build the contracted shell pair.
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*)
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val coefs_and_shell_pairs : t -> (float * PrimitiveShellPair.t) list
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(** Returns an arra of coefficients and of {!PrimitiveShellPair.t}, containing all
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the pairs of primitive functions used to build the contracted shell pair.
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*)
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val shell_pairs : t -> PrimitiveShellPair.t array
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(** Returns an array of {!PrimitiveShellPair.t}, containing all the pairs of
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primitive functions used to build the contracted shell pair.
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*)
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val coefficients : t -> float array
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val exponents_inv : t -> float array
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val a_minus_b : t -> Coordinate.t
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(* A-B *)
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val a_minus_b_sq : t -> float
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(* |A-B|^2 *)
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val norm_scales : t -> float array
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(* normalizations.(i) / normalizations.(0) *)
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val ang_mom : t -> AngularMomentum.t
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(* Total angular Momentum *)
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val monocentric : t -> bool
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(** If true, the two contracted shells have the same center. *)
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val zkey_array : t -> Zkey.t array
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(** Returns the array of Zkeys associated with the contracted shell pair. *)
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(*
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val hash : t -> int array
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val cmp : t -> t -> int
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val equivalent : t -> t -> bool
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val unique : 'a array array array -> 'a array list
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val indices : 'a array array array -> (int array, int * int) Hashtbl.t
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*)
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