#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...

Namespaces

Functions