Metropolis acceptance test. More...

Inheritance diagram for mcpele::MetropolisTest:

Public Member Functions
	MetropolisTest (const size_t rseed)
virtual	~MetropolisTest ()
virtual bool	test (pele::Array< double > &trial_coords, double trial_energy, pele::Array< double > &old_coords, double old_energy, double temperature, MC *mc)
size_t	get_seed () const
void	set_generator_seed (const size_t inp)
Protected Attributes
size_t	m_seed
std::mt19937_64	m_generator
std::uniform_real_distribution < double >	m_distribution

Detailed Description

Metropolis acceptance test.

The Metropolis acceptance criterion accepts each move with probability

\[ P( x_{old} \Rightarrow x_{new}) = min \{ 1, \exp [- \beta (E_{new} - E_{old})] \} \]

where \(\beta\) is the reciprocal of the temperature

Definition at line 21 of file metropolis_test.h.

Constructor & Destructor Documentation

mcpele::MetropolisTest::MetropolisTest ( const size_t rseed )

Constructor.

Parameters:

rseed a random positive integer

Definition at line 10 of file metropolis_test.cpp.

virtual mcpele::MetropolisTest::~MetropolisTest ( ) [inline, virtual]

Destructor.

Definition at line 33 of file metropolis_test.h.

size_t mcpele::MetropolisTest::get_seed ( ) const [inline]

Definition at line 49 of file metropolis_test.h.

void mcpele::MetropolisTest::set_generator_seed ( const size_t inp ) [inline]

Definition at line 50 of file metropolis_test.h.

bool mcpele::MetropolisTest::test	(	pele::Array< double > &	trial_coords,
		double	trial_energy,
		pele::Array< double > &	old_coords,
		double	old_energy,
		double	temperature,
		MC *	mc
	)		`[virtual]`

Parameters:

trial_coords	array of trial coordinates
trial_energy	energy associated with trial_coords
old_coords	array of coordinates before TakeStep
old_energy	energy associeted with old_coords
temperature	system temperature
mc	pointer to the MC runner