#include "mpqc/chemistry/molecule/molecule.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/chemistry/qc/lcao/integrals/task_integrals_common.h"
#include "mpqc/math/external/eigen/eigen.h"
#include "mpqc/math/tensor/clr/array_to_eigen.h"
#include "mpqc/util/meta/make_array.h"
#include <tiledarray.h>

Include dependency graph for iao.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

Functions
Eigen::MatrixXd	mpqc::lcao::sym_orth (const Eigen::MatrixXd &C, const Eigen::MatrixXd &S)

double	mpqc::lcao::compute_gamma (double Aij, double Bij, double epsilon)

std::vector< int >	mpqc::lcao::atom_to_ao_bounds (const Eigen::Vector3d &atom_center, const std::vector< gaussian::Shell > &shells)

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	mpqc::lcao::construct_iao (const TA::DistArray< Tile, Policy > &C_array, const TA::DistArray< Tile, Policy > &S11_array, const TA::DistArray< Tile, Policy > &S12_array, const TA::DistArray< Tile, Policy > &S22_array, madness::World &world)

template<typename Tile , typename Policy >
bool	mpqc::lcao::construct_ibo (const TA::DistArray< Tile, Policy > &C_array, const std::vector< gaussian::Shell > &shells, const TA::DistArray< Tile, Policy > &S11_array, const TA::DistArray< Tile, Policy > &S12_array, const TA::DistArray< Tile, Policy > &S22_array, TA::DistArray< Tile, Policy > &U_iao_array, TA::DistArray< Tile, Policy > &U_ibo_array, TA::DistArray< Tile, Policy > &C_iao_array, TA::DistArray< Tile, Policy > &C_ibo_array, const std::shared_ptr< Molecule > &atoms_ptr, int nocc, int exponent, double convergence_threshold, int max_iter, madness::World &world)

Namespaces

Functions