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| dERIWorker_srlr (int maxam, int maxcontr, double omega, double alpha, double beta) |
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| dERIWorker (int maxam, int maxcontr) |
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void | compute (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls) |
| Compute derivatives.
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std::vector< double > | get (int idx) |
| Get the derivatives wrt index idx.
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const std::vector< double > * | getp (int idx) |
| Get the derivatives wrt index idx.
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std::vector< double > | get_debug (int idx) |
| Compute the derivatives, debug version.
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void | reorder (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls, bool swap_ij, bool swap_kl, bool swap_ijkl) |
| Reorder integrals.
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void | spherical_transform (const GaussianShell *is, const GaussianShell *js, const GaussianShell *ks, const GaussianShell *ls) |
| Do spherical transforms if necessary.
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void | transform_i (int am, size_t Nj, size_t Nk, size_t Nl) |
| Do spherical transform with respect to first index.
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void | transform_j (int am, size_t Ni, size_t Nk, size_t Nl) |
| Do spherical transform with respect to second index.
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void | transform_k (int am, size_t Ni, size_t Nj, size_t Nl) |
| Do spherical transform with respect to third index.
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void | transform_l (int am, size_t Ni, size_t Nj, size_t Nk) |
| Do spherical transform with respect to fourth index.
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eri_precursor_t | compute_precursor (const GaussianShell *is, const GaussianShell *js) |
| Compute precursor.
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std::vector< double > | arrone |
| Storage arrays (operated through pointer)
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std::vector< double > | arrtwo |
| Storage arrays (operated through pointer)
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std::vector< double > * | input |
| Input array.
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std::vector< double > * | output |
| Output array.
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arma::vec | Gn |
| Integral kernel (i.e. Boys' function for Coulomb integrals)
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Worker for computing short- and long-range electron repulsion integrals.