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49 lines
1.5 KiB
OCaml
49 lines
1.5 KiB
OCaml
(** Two-electron integrals with an arbitrary operator, with a functorial interface
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parameterized by the fundamental two-electron integrals.
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{% $(00|00)^m = \int \int \phi_p(r1) \hat{O} \phi_q(r2) dr_1 dr_2 $ %} : Fundamental two-electron integral
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*)
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module type Zero_mType =
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sig
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val name : string
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(** Name of the kind of integrals, for printing purposes. *)
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val zero_m : maxm:int -> expo_p_inv:float -> expo_q_inv:float ->
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norm_pq_sq:float -> float array
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(** The returned float array contains all the {% $(00|00)^m$ %} values, where
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[m] is the index of the array.
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- [maxm] : Maximum total angular momentum
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- [expo_pq_inv] : {% $1/p + 1/q$ %} where {% $p$ %} and {% $q$ %} are the
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exponents of {% $\phi_p$ %} and {% $\phi_q$ %}
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- [norm_pq_sq] : square of the distance between the centers of
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{% $\phi_p$ %} and {% $\phi_q$ %}
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*)
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end
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module Make : functor (Zero_m : Zero_mType) ->
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sig
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include module type of FourIdxStorage
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val class_of_contracted_shell_pair_couple :
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ContractedShellPairCouple.t -> float Zmap.t
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(** Computes all the ERI of the class built from a couple of
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contracted shell pairs. *)
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val filter_contracted_shell_pairs :
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?cutoff:float ->
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ContractedShellPair.t list -> ContractedShellPair.t list
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(** Uses Schwartz screening on contracted shell pairs. *)
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val of_basis : Basis.t -> t
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(** Compute all ERI's for a given {!Basis.t}. *)
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end
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