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occ
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Classes | |
| struct | occ::xtb::ShellTable |
Namespaces | |
| namespace | occ |
| namespace | occ::xtb |
Functions | |
| ShellTable | occ::xtb::build_shell_table (const std::vector< core::Atom > &atoms, const Gfn2Parameters ¶ms) |
| Mat | occ::xtb::klopman_ohno_gamma (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters ¶ms) |
| Mat3N | occ::xtb::klopman_ohno_gamma_energy_gradient (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters ¶ms, const Mat &gamma_matrix, const Vec &qsh) |
| Vec | occ::xtb::eeq_initial_shell_charges (const std::vector< core::Atom > &atoms, const ShellTable &shells, double total_charge) |
| Vec | occ::xtb::eeq_initial_shell_charges_periodic (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Mat3 &lattice_bohr, double total_charge) |