MADNESS: madness::CIS Class Reference

MADNESS version 0.9

The CIS class holds all machinery to compute excited state properties. More...

#include <tdhf_CIS.h>

Public Member Functions
	CIS (World &world, const SCF &calc, const std::string input)
	ctor More...

const SCF &	get_calc () const
	return the HF reference More...

void	print_roots (const std::vector< root > &roots) const

void	print_roots (const std::vector< root > &roots, const int iter) const
	Print information of root vector. More...

void	print_root (const root &root) const

void	sort_roots (std::vector< root > &roots, std::string criterium) const
	If roots[j] < roots[i] and i<j then the roots will switch places. More...

void	Analyze ()
	Read and analyze roots. More...

void	solve ()
	solve the CIS equations for n roots More...

bool	solve_internal_par (const std::string mode, std::vector< root > &roots, const int iter_max)

std::vector< root > &	roots ()
	return the roots of the response equation More...

bool	print_grid () const
	are we supposed to print the grid for an external guess More...

Detailed Description

The CIS class holds all machinery to compute excited state properties.

Constructor & Destructor Documentation

madness::CIS::CIS	(	World &	world,
		const SCF &	calc,
		const std::string	input
	)

inline

ctor

Parameters

[in]	world	the world
[in]	hf	the HartreeFock reference state
[in]	input	the input file name

References madness::SCF::aeps, madness::SCF::amo, madness::f, get_calc(), madness::CalculationParameters::lo, param, madness::SCF::param, madness::position_stream(), madness::print(), and madness::World::rank().

Member Function Documentation

void CIS::Analyze ( )

Read and analyze roots.

read_roots

References root::number, madness::print(), and roots().

const SCF& madness::CIS::get_calc ( ) const

inline

return the HF reference

Referenced by CIS(), solve(), and solve_internal_par().

bool CIS::print_grid ( ) const

are we supposed to print the grid for an external guess

void CIS::print_root ( const root & root ) const

References root::converged, root::delta, root::err, root::expv, root::iter, root::number, root::omega, and madness::World::rank().

Referenced by print_roots().

void CIS::print_roots ( const std::vector< root > & roots ) const

References madness::print(), print_root(), and madness::World::rank().

void CIS::print_roots	(	const std::vector< root > &	roots,
		const int	iter
	)		const

Print information of root vector.

References root::converged, root::delta, root::err, root::expv, root::iter, root::number, root::omega, madness::print(), print_root(), madness::World::rank(), sort_roots(), and root::world.

std::vector< root > & CIS::roots ( )

return the roots of the response equation

Referenced by Analyze(), and solve().

void CIS::solve ( )

solve the CIS equations for n roots

References madness::SCF::amo, get_calc(), madness::plot_plane(), roots(), and solve_internal_par().

bool CIS::solve_internal_par	(	const std::string	mode,
		std::vector< root > &	roots,
		const int	iter_max
	)

!!!!!!!!!!!!!! for now this works because the second order update uses KAIN and fock update doesnt

References madness::SCF::amo, get_calc(), MADNESS_EXCEPTION, madness::print(), madness::World::rank(), and madness::XNonlinearSolver< T, C, Alloc >::set_maxsub().

Referenced by solve().

void CIS::sort_roots	(	std::vector< root > &	roots,
		std::string	criterium
	)		const

If roots[j] < roots[i] and i<j then the roots will switch places.

References madness::print(), and madness::World::rank().

Referenced by print_roots().

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