orbital_localization.cpp File Reference

#include "mpqc/chemistry/qc/lcao/factory/gaussian/ao_factory.h"
#include "mpqc/chemistry/qc/lcao/scf/orbital_localization.ipp"
#include "mpqc/util/keyval/forcelink.h"

Include dependency graph for orbital_localization.cpp:

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

Functions
template<typename Mat >
double	mpqc::lcao::detail::fb_objective_function (const std::array< Mat, 3 > &xyz, int spread_exponent)
	Foster-Boys maximizes this function. More...
std::vector< int >	mpqc::lcao::detail::atom_to_ao (std::vector< Atom > const &atoms, std::vector< gaussian::Shell > const &shells)
template<typename Mat >
double	mpqc::lcao::detail::pm_objective_function (const Mat &Cm_prime, const Mat &Cm_double_prime, size_t natoms, const std::vector< int > &atom_to_bf_ranges, int spread_exponent)
	Pipek-Mezey maximizes this function. More...
	MPQC_CLASS_EXPORT2 ("FBLocalizer", mpqc::lcao::FBLocalizer<>)
	MPQC_CLASS_EXPORT2 ("PMLocalizer", mpqc::lcao::PMLocalizer<>)
	MPQC_CLASS_EXPORT2 ("RRQRLocalizer", mpqc::lcao::RRQRLocalizer<>)
	MPQC_CLASS_EXPORT2 ("ERLocalizer", mpqc::lcao::ERLocalizer<>)

Function Documentation

MPQC_CLASS_EXPORT2() [1/4]

MPQC_CLASS_EXPORT2	(	"ERLocalizer"	,
		mpqc::lcao::ERLocalizer<>
	)

MPQC_CLASS_EXPORT2() [2/4]

MPQC_CLASS_EXPORT2	(	"FBLocalizer"	,
		mpqc::lcao::FBLocalizer<>
	)

MPQC_CLASS_EXPORT2() [3/4]

MPQC_CLASS_EXPORT2	(	"PMLocalizer"	,
		mpqc::lcao::PMLocalizer<>
	)

MPQC_CLASS_EXPORT2() [4/4]

MPQC_CLASS_EXPORT2	(	"RRQRLocalizer"	,
		mpqc::lcao::RRQRLocalizer<>
	)