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utility.cpp File Reference
#include "mpqc/chemistry/qc/lcao/factory/utility.h"
Include dependency graph for utility.cpp:
Namespaces | |
| mpqc | |
| The top-level namespace for all Massively Parallel Quantum Chemistry package. | |
| mpqc::lcao | |
| mpqc::lcao::gaussian | |
| mpqc::lcao::detail | |
Functions | |
| std::array< std::wstring, 2 > mpqc::lcao::get_df_formula (const Formula &formula) | |
| Formula mpqc::lcao::get_jk_formula (const Formula &formula, const std::wstring &obs) | |
| std::array< Formula, 3 > mpqc::lcao::get_jk_df_formula (const Formula &formula, const std::wstring &obs) | |
| OrbitalIndex mpqc::lcao::get_jk_orbital_space (const Operator &operation) | |
| std::array< Formula, 3 > mpqc::lcao::get_fock_formula (const Formula &formula) | |
| libint2::Operator mpqc::lcao::gaussian::to_libint2_operator (Operator::Type mpqc_oper) | |
| libint2::any mpqc::lcao::gaussian::to_libint2_operator_params (Operator::Type mpqc_oper, const Molecule &molecule, const std::map< Operator::Type, libint2::any > *oper_params) | |
| libint2::scalar_type mpqc::lcao::gaussian::to_libint2_scale_factor (Operator::Type mpqc_oper, const std::map< Operator::Type, libint2::any > *oper_params) | |
| std::shared_ptr< const Basis > mpqc::lcao::gaussian::index_to_basis (const OrbitalBasisRegistry &basis_registry, const OrbitalIndex &index) | |
| given OrbitalIndex, find the corresponding basis More... | |
| std::vector< std::vector< size_t > > mpqc::lcao::gaussian::parallel_compute_shellpair_list (madness::World &world, const Basis &basis1, const Basis &basis2, double threshold=1e-12, double engine_precision=0.0) | |
This computes non-negligible shell pair list; shells i and j form a non-negligible pair if they share a center or the Frobenius norm of their overlap is greater than threshold. More... | |
| bool mpqc::lcao::detail::if_all_lcao (const Formula &formula) | |
| check if all index in formula are in LCAO More... | |
| bool mpqc::lcao::detail::if_all_ao (const Formula &formula) | |
| check if all index in formula are in AO More... | |
