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@ -59,19 +59,24 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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result
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(** Compute all the integrals of a contracted class when shell pairs are not yet available *)
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let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t =
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TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d
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(** Compute all the integrals of a contracted class *)
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let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(** Compute all the integrals of a contracted class *)
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let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(** Compute all the integrals of an atomic shell pair couple *)
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let contracted_class_atomic_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(** Compute all the integrals of a contracted class *)
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let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let contracted_class_atomic_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(** Creates the input data structure from the basis set. *)
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