schwarz.h File Reference
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Classes

class  mpqc::lcao::gaussian::Q2Matrix
 Class which holds shell set information for screening. More...
 
class  mpqc::lcao::gaussian::SchwarzScreen
 Class for Schwarz based screening. More...
 

Namespaces

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

Functions

double mpqc::lcao::gaussian::detail::l2_norm (Eigen::Map< const RowMatrixXd > const &map)
 
double mpqc::lcao::gaussian::detail::inf_norm (Eigen::Map< const RowMatrixXd > const &map)
 
bool mpqc::lcao::gaussian::operator== (const Q2Matrix &first, const Q2Matrix &second)
 
template<typename E , typename Bases >
SchwarzScreen mpqc::lcao::gaussian::create_schwarz_screener (madness::World &world, ShrPool< E > const &eng, Bases &&bs_array, double thresh, SchwarzScreen::norm_op_type norm_func=detail::l2_norm)
 Creates a Schwarz Screener. More...
 
std::unique_ptr< SchwarzScreen > mpqc::lcao::gaussian::make_schwarz_screener (std::tuple< const Basis & > bra, std::tuple< const Basis &, const Basis & > ket, double threshold)