orbital_localization.ipp File Reference

#include "mpqc/chemistry/qc/lcao/scf/fwd.h"
#include "mpqc/chemistry/qc/lcao/scf/orbital_localization.h"
#include "mpqc/chemistry/qc/lcao/factory/gaussian/ao_factory.h"
#include "mpqc/chemistry/qc/lcao/factory/lcao_factory.h"
#include "mpqc/chemistry/qc/lcao/integrals/direct_tile.h"
#include "mpqc/chemistry/qc/lcao/integrals/make_engine.h"
#include "mpqc/chemistry/qc/lcao/integrals/task_integrals.h"
#include "mpqc/chemistry/qc/lcao/wfn/wfn_world.h"
#include "mpqc/chemistry/molecule/lattice/unit_cell.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/conversions/btas.h>
#include <btas/generic/contract.h>
#include <btas/tensor.h>

Include dependency graph for orbital_localization.ipp:

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

Classes
struct	mpqc::lcao::detail::OrbitalSpreadMinimizer
	Abstract orbital spread minimizer. More...
class	mpqc::lcao::detail::FBOrbitalSpreadMinimizer
	finds a stationary point of the Foster-Boys objective function More...
class	mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >
	finds a stationary point of the Edmiston-Ruedenberg objective function More...
class	mpqc::lcao::detail::PMOrbitalSpreadMinimizer
	finds a stationary point of the Pipek-Mezey objective function More...
class	mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >
	Implements Jacobi-based spread minimizer. More...
class	mpqc::lcao::FBLocalizer< Tile, Policy >
class	mpqc::lcao::PMLocalizer< Tile, Policy >
	Performs Pipek-Mezey localization. More...
class	mpqc::lcao::RRQRLocalizer< Tile, Policy >
class	mpqc::lcao::ERLocalizer< Tile, Policy >
	Performs Edmiston-Ruedenberg localization. More...

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

Macros
#define	MPQC4_SRC_MPQC_CHEMISTRY_QC_SCF_ORBITAL_LOCALIZATION_IPP_
#define	MPQC_LCAO_MAKE_DEVICE_LOCALIZER(F)
#define	MPQC_LCAO_MAKE_LOCALIZER(F, CLASS)

Functions
double	mpqc::lcao::detail::compute_jacobi_angle (double Aij, double Bij, double epsilon)

Macro Definition Documentation

MPQC4_SRC_MPQC_CHEMISTRY_QC_SCF_ORBITAL_LOCALIZATION_IPP_

#define MPQC4_SRC_MPQC_CHEMISTRY_QC_SCF_ORBITAL_LOCALIZATION_IPP_

MPQC_LCAO_MAKE_DEVICE_LOCALIZER

#define MPQC_LCAO_MAKE_DEVICE_LOCALIZER

(

F

)

MPQC_LCAO_MAKE_LOCALIZER

#define MPQC_LCAO_MAKE_LOCALIZER	(		F,
			CLASS
	)

Value:

  template <typename Tile, typename Policy>                             \
  std::unique_ptr<OrbitalLocalizer<Tile, Policy>> F(const KeyVal &kv) { \
    return std::make_unique<CLASS<Tile, Policy>>(kv);                   \
  }                                                                     \
  template std::unique_ptr<OrbitalLocalizer<>> F(const KeyVal &);       \
  MPQC_LCAO_MAKE_DEVICE_LOCALIZER(F)