mpqc::lcao::detail::OrbitalSpreadMinimizer Struct Reference

Documentation

Abstract orbital spread minimizer.

Public Types
using	Mat = Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor >

Public Member Functions
virtual bool	compute (Mat &Cm, Mat &U) const =0

Member Typedef Documentation

Mat

using mpqc::lcao::detail::OrbitalSpreadMinimizer::Mat = Eigen::Matrix<double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor>

Member Function Documentation

compute()

virtual bool mpqc::lcao::detail::OrbitalSpreadMinimizer::compute ( Mat &  Cm, Mat &  U  ) const

pure virtual

finds a stationary point of a spread functional

Parameters

[in,out]	Cm	on input: orbitals to be localized; on output: localized LCAOs
[out]	U	transformation matrix converting original to localized LCAOs

Returns

true if converged

Implemented in mpqc::lcao::detail::PMOrbitalSpreadMinimizer, mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >, and mpqc::lcao::detail::FBOrbitalSpreadMinimizer.

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

• mpqc/chemistry/qc/lcao/scf/orbital_localization.ipp