#include <DFParameters.h>

Collaboration diagram for madness::DFParameters:

Public Member Functions
	DFParameters ()

void	print_params () const

void	read (std::istream &f)

void	read_file (const std::string &filename)

template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
std::string	archive
	Name of input archive to read in ground state.

double	bohr_rad
	bohr radius in fm (default: 52917.7211)

bool	do_save
	Whether or not to save after each iteration. Defaults to true. Turn off with 'no_save'.

int	job

int	k
	Number of legendre polynomials in scaling basis.

bool	kain
	Turns on KAIN nonlinear solver.

bool	Krestricted

int	lb_iter
	How many iterations to load balance (after the initial load balancing)

bool	lineplot
	Whether or not to make lineplots at the end of the job.

int	max_iter
	Maximum number of iterations.

double	maxrotn
	maximum step allowed by kain

int	maxsub
	Sets maximum subspace size for KAIN.

int	min_iter
	minimum number of iterations (default: 2)

bool	no_compute
	If true, will skip all computation.

int	nucleus
	Indicates which nucleus model to use (1 for fermi, anything else for Gaussian)

bool	nwchem
	Indicates archive given is actually an nwchem file for starting the job.

bool	restart
	Indicates this is a restarted DF job.

std::string	savefile
	Gives the file to save the archive each iteration Default: DFrestartdata (in working directory)

double	small
	Minimum length scale to be resolved.

double	thresh
	Accuracy criterion when truncating.

Constructor & Destructor Documentation

◆ DFParameters()

madness::DFParameters::DFParameters ( )

inline

Member Function Documentation

◆ print_params()

void madness::DFParameters::print_params ( ) const

inline

References archive, do_save, job, k, kain, Krestricted, lineplot, max_iter, maxsub, nucleus, madness::print(), savefile, small, and thresh.

Referenced by DF::DF().

◆ read()

void madness::DFParameters::read ( std::istream & f )

inline

References archive, bohr_rad, do_save, madness::f, job, k, kain, Krestricted, lb_iter, lineplot, MADNESS_EXCEPTION, max_iter, maxrotn, maxsub, min_iter, no_compute, nucleus, nwchem, madness::position_stream(), restart, savefile, small, and thresh.

Referenced by DF::DF(), and read_file().

◆ read_file()

void madness::DFParameters::read_file ( const std::string & filename )

inline

References madness::f, madness::filename, and read().

◆ serialize()

template<typename Archive >

void madness::DFParameters::serialize ( Archive & ar )

inline

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References archive, bohr_rad, do_save, job, k, kain, Krestricted, lb_iter, lineplot, max_iter, maxrotn, maxsub, min_iter, no_compute, nucleus, nwchem, restart, savefile, small, and thresh.

Member Data Documentation

◆ archive

std::string madness::DFParameters::archive

Name of input archive to read in ground state.

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Referenced by DF::DF(), print_params(), read(), and serialize().