MADNESS: madness::TDA Class Reference

MADNESS version 0.9

The TDA class: computes TDA and CIS calculations. More...

#include <TDA.h>

Public Member Functions
	TDA (World &world, const SCF &calc, const vecfuncT &mos, const std::string input)

void	setup (const vecfuncT &mos, const std::string input)
	reads the input file and calculates needed functions More...

double	memwatch (const xfunctionsT &xfunctions, const bool printout) const
	try to gain a little bit information about the used memory More...

void	solve (xfunctionsT &xfunctions)
	Solves the CIS or TDA equations. More...

void	solve_sequential (xfunctionsT xfunctions)
	Solves the CIS or TDA equations sequentially for a set of preconverged xfunctions. More...

const SCF &	get_calc () const
	Returns the MolDFT calulation. More...

const bool	print_grid_TDA () const

xfunctionsT	get_converged_xfunctions ()

Detailed Description

The TDA class: computes TDA and CIS calculations.

Constructor & Destructor Documentation

madness::TDA::TDA	(	World &	world,
		const SCF &	calc,
		const vecfuncT &	mos,
		const std::string	input
	)

inline

the constructor

Parameters

[in]	world	the world
[in]	calc	the SCF calcualtion
[in]	mos	the occupied molecular orbitals from the scf calculation
[in]	input	name of the input file
[in]	lowt	will be used later to ditinguish between low and high threshold computations (not yet implemented)

References setup().

Member Function Documentation

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

inline

Returns the MolDFT calulation.

Referenced by main(), and setup().

xfunctionsT madness::TDA::get_converged_xfunctions ( )

inline

Referenced by main().

double madness::TDA::memwatch	(	const xfunctionsT &	xfunctions,
		const bool	printout
	)		const

inline

try to gain a little bit information about the used memory

References madness::get_size(), MADNESS_EXCEPTION, and madness::print().

const bool madness::TDA::print_grid_TDA ( ) const

inline

void madness::TDA::setup	(	const vecfuncT &	mos,
		const std::string	input
	)

inline

reads the input file and calculates needed functions

References madness::SCF::aeps, madness::f, get_calc(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::kain_solver_helper_struct::initialize(), madness::CalculationParameters::lo, MADNESS_EXCEPTION, madness::CalculationParameters::nalpha, madness::Function< T, NDIM >::norm2(), madness::SCF::param, madness::position_stream(), madness::print(), madness::World::rank(), and madness::truncate().

Referenced by TDA().

void TDA::solve ( xfunctionsT & xfunctions )

Solves the CIS or TDA equations.

References madness::kain_solver_helper_struct::increase_subspace(), madness::TDA_TIMER::info(), madness::World::rank(), and madness::kain_solver_helper_struct::sanity_check().

Referenced by main().

void TDA::solve_sequential ( xfunctionsT xfunctions )

Solves the CIS or TDA equations sequentially for a set of preconverged xfunctions.

References delta, madness::error(), mpfr::fabs(), madness::TDA_TIMER::info(), max, madness::plot_plane(), madness::print(), madness::XNonlinearSolver< T, C, Alloc >::set_maxsub(), madness::World::size(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::xfunction::x.

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

TDA.h
TDA.cc