diff --git a/Basis/ERI_parallel.ml b/Basis/ERI_parallel.ml index 9d66654..5418507 100644 --- a/Basis/ERI_parallel.ml +++ b/Basis/ERI_parallel.ml @@ -59,19 +59,24 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq = result -(** Compute all the integrals of a contracted class when shell pairs are not yet available *) -let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t = - TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d - +(** Compute all the integrals of a contracted class *) +let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = + TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q (** Compute all the integrals of a contracted class *) let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q + +(** Compute all the integrals of an atomic shell pair couple *) +let contracted_class_atomic_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = + TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q + (** Compute all the integrals of a contracted class *) -let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = - TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q +let contracted_class_atomic_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = + TwoElectronRR.contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q + (** Creates the input data structure from the basis set. *)