mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat > Class Template Reference

Collaboration diagram for mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >:

Documentation

template<typename Tile, typename Policy, typename Mat>
class mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >

Finds a stationary point of the PM objective function for periodic systems.

Public Types
using	MatrixzVec = std::vector< Mat >
Public Types inherited from mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >
using	MatrixzVec = std::vector< Mat >

Public Member Functions
virtual	~PMzOrbitalLocalizationGradient ()=default
	PMzOrbitalLocalizationGradient (std::shared_ptr< pbc::gaussian::AOFactory< TileD, Policy >> ao_factory, double convergence_threshold, size_t max_iter)
const Vector3i &	localization_range () const final
std::vector< std::vector< Mat > >	precompute_gradient (MatrixzVec const &C, Eigen::Vector3i const &nk)
std::vector< std::vector< Mat > >	shift_Q (std::vector< MatrixzVec > const &Q_list, const Supercell::Point &R_pt, Eigen::Vector3i const &nk, const std::shared_ptr< const UnitCell > &k_mesh_unitcell) const final
double	compute_function (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, Eigen::Vector3i const &nk) const final
std::vector< Mat >	compute_gradient (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, Eigen::Vector3i const &nk) const final
std::vector< Mat >	compute_numerical_gradient (std::vector< std::vector< Mat >> const &Q_list, std::vector< Mat > const &Wn, double delta, Eigen::Vector3i const &nk) const
std::vector< Mat >	compute_numerical_G (std::vector< std::vector< Mat >> const &Q_list, std::vector< Mat > const &Wn, double delta, Eigen::Vector3i const &nk) const
Public Member Functions inherited from mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >
virtual std::vector< Mat >	compute_numerical_gradient (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, double delta, Eigen::Vector3i const &nk) const =0
virtual std::vector< Mat >	compute_numerical_G (std::vector< MatrixzVec > const &Q_list, MatrixzVec const &Wn, double delta, Eigen::Vector3i const &nk) const =0

Member Typedef Documentation

MatrixzVec

template<typename Tile , typename Policy , typename Mat >

using mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::MatrixzVec = std::vector<Mat>

Constructor & Destructor Documentation

~PMzOrbitalLocalizationGradient()

template<typename Tile , typename Policy , typename Mat >

virtual mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::~PMzOrbitalLocalizationGradient ( )

virtualdefault

PMzOrbitalLocalizationGradient()

template<typename Tile , typename Policy , typename Mat >

mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::PMzOrbitalLocalizationGradient ( std::shared_ptr< pbc::gaussian::AOFactory< TileD, Policy >>  ao_factory, double  convergence_threshold, size_t  max_iter  )

inline

Member Function Documentation

compute_function()

template<typename Tile , typename Policy , typename Mat >

double mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::compute_function ( std::vector< MatrixzVec > const &  Q_list, MatrixzVec const &  Wn, Eigen::Vector3i const &  nk  ) const

inlinefinalvirtual

Implements mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >.

compute_gradient()

template<typename Tile , typename Policy , typename Mat >

std::vector<Mat> mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::compute_gradient ( std::vector< MatrixzVec > const &  Q_list, MatrixzVec const &  Wn, Eigen::Vector3i const &  nk  ) const

inlinefinalvirtual

calculates the gradient of a given function of the orbitals

Parameters

[in]	C	input LCAOs: one matrix for each k point
[in]	nk	the vector specifying the number of k points in each direction; number of k points in any direction is an odd, positive integer

Returns

Q_list the Qs for each atom A and each unique pair of k1 and k2

Parameters

[in]	Q_list	the Qs for each atom A and each unique pair of k1 and k2
[in]	Wn	the nth iteration of the transformation matrices: one matrix for each k point

Returns

Gamma_n the nth iteration of the gradient: one matrix for each k point

Implements mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >.

compute_numerical_G()

template<typename Tile , typename Policy , typename Mat >

std::vector<Mat> mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::compute_numerical_G ( std::vector< std::vector< Mat >> const &  Q_list, std::vector< Mat > const &  Wn, double  delta, Eigen::Vector3i const &  nk  ) const

inline

compute_numerical_gradient()

template<typename Tile , typename Policy , typename Mat >

std::vector<Mat> mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::compute_numerical_gradient ( std::vector< std::vector< Mat >> const &  Q_list, std::vector< Mat > const &  Wn, double  delta, Eigen::Vector3i const &  nk  ) const

inline

localization_range()

template<typename Tile , typename Policy , typename Mat >

const Vector3i& mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::localization_range ( ) const

inlinefinalvirtual

Returns

@cn={nx,ny,nz}, where ni>=0 , defines the range of the supercell on which localization is performed; specifically, the supercell includes unit cells with lattice indices in [-n,n] .

Warning

if localization had not been performed, this will return {-1,-1,-1}

Implements mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >.

precompute_gradient()

template<typename Tile , typename Policy , typename Mat >

std::vector<std::vector<Mat> > mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::precompute_gradient ( MatrixzVec const &  C, Eigen::Vector3i const &  nk  )

inlinevirtual

Implements mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >.

shift_Q()

template<typename Tile , typename Policy , typename Mat >

std::vector<std::vector<Mat> > mpqc::lcao::pbc::detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >::shift_Q ( std::vector< MatrixzVec > const &  Q_list, const Supercell::Point &  R_pt, Eigen::Vector3i const &  nk, const std::shared_ptr< const UnitCell > &  k_mesh_unitcell  ) const

inlinefinalvirtual

Implements mpqc::lcao::pbc::detail::zOrbitalLocalizationGradient< Mat >.

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The documentation for this class was generated from the following file:

• mpqc/chemistry/qc/lcao/scf/pbc/zorbital_localization.h