BoysLocalization Struct Reference

Public Member Functions
	BoysLocalization ()
	BoysLocalization (unsigned int norbs)
double	DIP (const real_tensor &dip, int i, int j, int k, int l)
real_tensor	operator() (World &world, const vector_real_function_3d &mo, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true)
void	set_size (unsigned int norbs)

Public Attributes
std::vector< int >	aset

Constructor & Destructor Documentation

BoysLocalization() [1/2]

BoysLocalization::BoysLocalization ( )

inline

BoysLocalization() [2/2]

BoysLocalization::BoysLocalization ( unsigned int  norbs )

inline

References aset, and madness::nonlinear_vector_solver().

Member Function Documentation

DIP()

double BoysLocalization::DIP ( const real_tensor &  dip, int  i, int  j, int  k, int  l  )

inline

References k, and madness::nonlinear_vector_solver().

Referenced by operator()().

operator()()

real_tensor BoysLocalization::operator() ( World &  world, const vector_real_function_3d &  mo, const double  thresh = 1e-9, const double  thetamax = 0.5, const bool  randomize = true  )

inline

References madness::_(), std::abs(), aset, axis, madness::WorldGopInterface::broadcast(), c, madness::copy(), DIP(), doit(), drot(), drot3(), e(), madness::g, madness::World::gop, h(), madness::matrix_inner(), madness::mul_sparse(), ndone, madness::nonlinear_vector_solver(), madness::print(), madness::Tensor< T >::ptr(), madness::RandomValue< double >(), madness::World::rank(), madness::Tensor< T >::scale(), madness::BaseTensor::size(), sum, thresh, and madness::transpose().

set_size()

void BoysLocalization::set_size ( unsigned int  norbs )

inline

References aset, and madness::nonlinear_vector_solver().

Referenced by MiniDFT::doit().

Member Data Documentation

aset

std::vector<int> BoysLocalization::aset

Referenced by BoysLocalization(), operator()(), and set_size().

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

• preal.cc