cadf_fitting_coeffs.h File Reference

#include "mpqc/math/external/tiledarray/tiledarray.h"
#include "mpqc/chemistry/qc/lcao/integrals/direct_task_integrals.h"
#include "mpqc/chemistry/qc/lcao/integrals/integrals.h"
#include "mpqc/chemistry/molecule/molecule.h"
#include "mpqc/chemistry/qc/lcao/basis/basis.h"
#include "mpqc/util/meta/make_array.h"
#include <unordered_map>

Include dependency graph for cadf_fitting_coeffs.h:

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

Typedefs
using	mpqc::lcao::cadf::Basis = ::mpqc::lcao::gaussian::Basis

Functions
Basis	mpqc::lcao::cadf::by_atom_basis (Molecule const &mol, Basis::Factory const &bs, std::unordered_map< std::size_t, std::size_t > &atom_to_cluster_map)
TA::TiledRange	mpqc::lcao::cadf::cadf_trange (Basis const &obs_by_atom, Basis const &dfbs_by_atom)
TA::SparseShape< float >	mpqc::lcao::cadf::cadf_shape (madness::World &world, Basis const &obs, TA::TiledRange const &trange)
template<typename Integral >
void	mpqc::lcao::cadf::create_tiles_prime (madness::World &world, TA::DistArray< TA::TensorD, TA::SparsePolicy > &C_df, Integral &eri3, TA::DistArray< TA::TensorD, TA::DensePolicy > const &M, unsigned long natoms)
template<typename Integral >
void	mpqc::lcao::cadf::create_tiles (madness::World &world, TA::DistArray< TA::TensorD, TA::SparsePolicy > &C_df, Integral &eri3, TA::DistArray< TA::TensorD, TA::DensePolicy > const &M, unsigned long natoms)
template<typename MetricEngine >
TA::DistArray< TA::TensorD, TA::SparsePolicy >	mpqc::lcao::compute_atomic_fitting_coeffs (madness::World &world, Molecule const &obs_molecule, Molecule const &dfbs_molecule, BasisFactory const &obs_set, BasisFactory const &dfbs_set, MetricEngine const &eng, std::unordered_map< std::size_t, std::size_t > &obs_atom_to_cluster_map, std::unordered_map< std::size_t, std::size_t > &dfbs_atom_to_cluster_map)