task_integral_kernels.h File Reference

#include "mpqc/chemistry/qc/lcao/integrals/fwd.h"
#include <libint2/engine.h>
#include "mpqc/math/external/tiledarray/tiledarray.h"
#include <mpqc/util/misc/time.h>
#include "mpqc/chemistry/qc/lcao/integrals/bases_data.h"
#include "mpqc/chemistry/qc/lcao/integrals/screening/schwarz.h"
#include "mpqc/chemistry/qc/lcao/integrals/screening/screen_base.h"
#include "mpqc/chemistry/qc/lcao/integrals/task_integrals_common.h"
#include "mpqc/math/groups/petite_list.h"

Include dependency graph for task_integral_kernels.h:

This graph shows which files directly or indirectly include this file:

Classes
class	mpqc::lcao::gaussian::detail::IntegralProfile
	keeps profile of integral evaluation More...

Namespaces
	mpqc
	The top-level namespace for all Massively Parallel Quantum Chemistry package.
	mpqc::lcao
	mpqc::lcao::gaussian
	mpqc::lcao::gaussian::detail

Typedefs
using	mpqc::lcao::gaussian::detail::Engine = libint2::Engine

Functions
void	mpqc::lcao::gaussian::detail::compute_screening_statistics (bool onoff)
bool	mpqc::lcao::gaussian::detail::compute_screening_statistics ()
void	mpqc::lcao::gaussian::detail::set_eng_precision (Engine &eng)
template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	mpqc::lcao::gaussian::detail::shell_set (Engine &e, Shells &&...shells)
template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	mpqc::lcao::gaussian::detail::shell_set (Engine &e, const libint2::ShellPair *, Shells &&...shells)
const std::vector< Engine::compute2_ptr_type > &	mpqc::lcao::gaussian::detail::libint2_compute2_ptrs (const Engine &engine)
template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	mpqc::lcao::gaussian::detail::shell_set (Engine &e, const libint2::ShellPair *sp0, const libint2::ShellPair *sp1, Shells &&...shells)
template<typename Tile >
Tile	mpqc::lcao::gaussian::detail::integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 2 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)
template<typename Tile >
Tile	mpqc::lcao::gaussian::detail::integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 3 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)
template<typename Tile >
Tile	mpqc::lcao::gaussian::detail::integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 4 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)
template<typename Tile , libint2::Operator libint2_oper>
std::array< Tile, libint2::operator_traits< libint2_oper >::nopers >	mpqc::lcao::gaussian::detail::integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 2 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)
	This computes an std::array of integrals for operators that have nopers components, e.g. multipole moments, geometrical derivatives, etc. Note that only one tile is computed for each component, and all nopers tiles share the same index and range. More...