utility.h File Reference
#include "mpqc/chemistry/qc/lcao/factory/fwd.h"#include <cwchar>#include <iostream>#include <string>#include <vector>#include <libint2/engine.h>#include "mpqc/chemistry/molecule/molecule.h"#include "mpqc/chemistry/qc/lcao/basis/basis_registry.h"#include "mpqc/chemistry/qc/lcao/expression/formula.h"#include "mpqc/chemistry/qc/lcao/expression/orbital_registry.h"#include "mpqc/chemistry/qc/lcao/integrals/integrals.h"#include "mpqc/chemistry/qc/lcao/integrals/make_engine.h"#include "mpqc/chemistry/qc/lcao/integrals/task_integrals.h"#include "mpqc/math/tensor/clr/array_to_eigen.h"#include "mpqc/util/meta/make_array.h"#include "mpqc/util/misc/pool.h"
Include dependency graph for utility.h:
This graph shows which files directly or indirectly include this file:
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) |
| std::array< Formula, 3 > | mpqc::lcao::get_fock_formula (const Formula &formula) |
| OrbitalIndex | mpqc::lcao::get_jk_orbital_space (const Operator &operation) |
| 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) |
| template<typename Bases > | |
| std::shared_ptr< ThresholdedScreener > | mpqc::lcao::gaussian::make_screener (madness::World &world, const ShrPool< libint2::Engine > &engine, Bases &&bases, const std::string &screen, double screen_threshold) |
| factory for ThresholdedScreener objects More... | |
| 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... | |
| template<typename Policy , bool is_real = true> | |
| TA::DistArray< TA::TensorD, Policy > | mpqc::lcao::gaussian::tensorZ_to_tensorD (const TA::DistArray< TA::TensorZ, Policy > &complex_array) |
| This takes real or imaginary part from a complex array. More... | |
| template<typename Tile , typename Policy > | |
| TA::DistArray< Tile, Policy > | mpqc::lcao::gaussian::compute_shellblock_norm (const Basis &bs0, const Basis &bs1, const TA::DistArray< Tile, Policy > &D) |
| template<typename Tile , typename Policy > | |
| TA::DistArray< Tile, Policy > | mpqc::lcao::gaussian::compute_shellblock_norm (const Basis &bs0, const TA::DistArray< Tile, Policy > &D) |
| 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... | |
| template<typename Array > | |
| Formula | mpqc::lcao::detail::lcao_to_ao (const Formula &formula, const OrbitalSpaceRegistry< Array > &orbital_registry) |
| 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... | |
