MADNESS: madness::SCFProtocol Class Reference

MADNESS 0.10.1

struct for running a protocol of subsequently tightening precision More...

#include <SCFProtocol.h>

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Public Member Functions
	SCFProtocol (World &w, const CalculationParameters &param)

bool	approx (const double a, const double b) const
	compare two positive doubles to be equal

bool	finished () const

void	infer_thresholds (const double prec)
	infer thresholds starting from a target precision

void	initialize ()

SCFProtocol &	operator++ ()
	go to the next level

Public Attributes
bool	converged
	flag if protocol has converged

double	current_prec
	current precision

double	dconv
	density convergence of SCF calculations

double	econv
	energy convergence of SCF calculations

double	end_prec
	final precision

double	start_prec
	starting precision, typically 1.e-4

double	thresh
	numerical precision of representing functions

double	user_dconv
	density convergence provided by user

World &	world

Detailed Description

struct for running a protocol of subsequently tightening precision

Constructor & Destructor Documentation

◆ SCFProtocol()

madness::SCFProtocol::SCFProtocol	(	World &	w,
		const CalculationParameters &	param
	)

inline

References param, and user_dconv.

Member Function Documentation

◆ approx()

bool madness::SCFProtocol::approx	(	const double	a,
		const double	b
	)		const

inline

compare two positive doubles to be equal

References a, std::abs(), and b.

Referenced by infer_thresholds().

◆ finished()

bool madness::SCFProtocol::finished ( ) const

inline

References converged.

Referenced by madness::Nemo::compute_all_cphf().

◆ infer_thresholds()

void madness::SCFProtocol::infer_thresholds ( const double prec )

inline

infer thresholds starting from a target precision

References approx(), current_prec, dconv, econv, end_prec, thresh, and user_dconv.

Referenced by initialize(), and operator++().

◆ initialize()

void madness::SCFProtocol::initialize ( )

inline

References converged, current_prec, dconv, econv, end_prec, infer_thresholds(), madness::print(), madness::World::rank(), start_prec, thresh, madness::wall_time(), and world.

Referenced by madness::Nemo::compute_all_cphf().

◆ operator++()

SCFProtocol & madness::SCFProtocol::operator++ ( )

inline

go to the next level

References converged, current_prec, end_prec, and infer_thresholds().

Member Data Documentation

◆ converged

bool madness::SCFProtocol::converged

flag if protocol has converged

Referenced by finished(), initialize(), and operator++().

◆ current_prec

double madness::SCFProtocol::current_prec

current precision

Referenced by madness::Nemo::compute_all_cphf(), infer_thresholds(), initialize(), and operator++().

◆ dconv

double madness::SCFProtocol::dconv

density convergence of SCF calculations

Referenced by infer_thresholds(), initialize(), madness::Nemo::solve(), and madness::Nemo::solve_cphf().

◆ econv

double madness::SCFProtocol::econv

energy convergence of SCF calculations

Referenced by infer_thresholds(), initialize(), and madness::Nemo::solve().

◆ end_prec

double madness::SCFProtocol::end_prec

final precision

Referenced by madness::Nemo::compute_all_cphf(), infer_thresholds(), initialize(), and operator++().

◆ start_prec

double madness::SCFProtocol::start_prec

starting precision, typically 1.e-4

Referenced by initialize().

◆ thresh

double madness::SCFProtocol::thresh

numerical precision of representing functions

Referenced by infer_thresholds(), and initialize().

◆ user_dconv

double madness::SCFProtocol::user_dconv

density convergence provided by user

Referenced by SCFProtocol(), and infer_thresholds().

◆ world

World& madness::SCFProtocol::world

Referenced by initialize().

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

SCFProtocol.h