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| AtomTable () |
| Consructor.
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| ~AtomTable () |
| Destructor.
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void | fill (const std::vector< bf_t > &bas, bool verbose) |
| Fill table.
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double | getERI (size_t i, size_t j, size_t k, size_t l) const |
| Get ERI from table.
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arma::mat | calcJ (const arma::mat &P) const |
| Form Coulomb matrix.
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arma::mat | calcK (const arma::mat &P) const |
| Form exchange matrix.
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size_t | idx (size_t i, size_t j, size_t k, size_t l) const |
| Calculate index in integral table.
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size_t | Nbf |
| Amount of functions.
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std::vector< bfpair_t > | pairs |
| List of pairs.
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std::vector< double > | ints |
| Table of integrals.
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The documentation for this class was generated from the following files: