root Struct Reference

POD holding excitation energy and response vector for a single excitation. More...

#include <tdhf_CIS.h>

Collaboration diagram for root:

Public Member Functions
	root (World &world)
	root (World &world, vecfuncT &x, double omega)
	root (World &world, const vecfuncT &x1)
	root (const root &other)
	root (World &world, double omega, double expv, double delta, double error, bool converged, int iter, int number)
root &	operator= (const root &other)
root	operator- (const root &b) const
root	operator+= (const root &b)
root	operator* (double a)
bool	operator< (const root &other) const
bool	operator> (const root &other) const

Public Attributes
World &	world
vecfuncT	x
double	omega
double	expv
bool	converged
double	err
double	delta
int	iter
int	number
std::vector< double >	amplitudes_

Detailed Description

POD holding excitation energy and response vector for a single excitation.

Constructor & Destructor Documentation

root::root ( World &  world )

inline

root::root ( World &  world, vecfuncT &  x, double  omega  )

inline

root::root ( World &  world, const vecfuncT &  x1  )

inline

root::root ( const root &  other )

inline

root::root ( World &  world, double  omega, double  expv, double  delta, double  error, bool  converged, int  iter, int  number  )

inline

Member Function Documentation

root root::operator* ( double  a )

inline

References madness::scale().

root root::operator+= ( const root &  b )

inline

References madness::add(), and x.

root root::operator- ( const root &  b ) const

inline

References mpfr::root(), madness::sub(), and x.

bool root::operator< ( const root &  other ) const

inline

References omega.

root& root::operator= ( const root &  other )

inline

References amplitudes_, converged, delta, err, expv, iter, number, omega, and x.

bool root::operator> ( const root &  other ) const

inline

References omega.

Member Data Documentation

std::vector<double> root::amplitudes_

Referenced by operator=().

bool root::converged

Referenced by operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

double root::delta

Referenced by operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

double root::err

Referenced by operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

double root::expv

Referenced by operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

int root::iter

Referenced by operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

int root::number

Referenced by madness::CIS::Analyze(), operator=(), madness::CIS::print_root(), and madness::CIS::print_roots().

double root::omega

Referenced by operator<(), operator=(), operator>(), madness::CIS::print_root(), and madness::CIS::print_roots().

World& root::world

Referenced by madness::CIS::print_roots().

vecfuncT root::x

Referenced by operator+=(), operator-(), and operator=().

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

• tdhf_CIS.h