mpqc::lcao::zOrbitalLocalizer< Tile, Policy, Mat > Class Template Reference

Documentation

template<typename Tile, typename Policy, typename Mat>
class mpqc::lcao::zOrbitalLocalizer< Tile, Policy, Mat >

Localizes periodic orbitals using LCAO-specific info (e.g. AO-basis operators)

Public Member Functions
virtual	~zOrbitalLocalizer ()=default
virtual std::vector< Mat >	compute (std::vector< Mat > const &C, std::vector< Mat > &C_rotated, Eigen::Vector3i const &nk, int64_t nocc, size_t ncols_of_C_to_skip=0) const =0

Constructor & Destructor Documentation

~zOrbitalLocalizer()

template<typename Tile , typename Policy , typename Mat >

virtual mpqc::lcao::zOrbitalLocalizer< Tile, Policy, Mat >::~zOrbitalLocalizer ( )

virtualdefault

Member Function Documentation

compute()

template<typename Tile , typename Policy , typename Mat >

virtual std::vector<Mat> mpqc::lcao::zOrbitalLocalizer< Tile, Policy, Mat >::compute ( std::vector< Mat > const &  C, std::vector< Mat > &  C_rotated, Eigen::Vector3i const &  nk, int64_t  nocc, size_t  ncols_of_C_to_skip = 0  ) const

pure virtual

Parameters

[in]	C	input LCAOs: one matrix for each k point
[in]	nk	the vector specifying the number of k points in each direction
[in]	nocc	the number of occupied orbitals
[in]	ncols_of_C_to_skip	the number of columns of C to keep non-localized

Returns

transformation matrix U that converts C to localized LCAOs: one matrix for each k point

Implemented in mpqc::lcao::pbc::NonLinearConjGradient< Tile, Policy, Gradient, Mat >, and mpqc::lcao::pbc::NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >, Mat >.

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

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