#include <GrandCanonical.hh>

Inheritance diagram for CASM::GrandCanonical:

Detailed Description

Derives from base MonteCarlo class, to be used for simulations at constant temperature and chemical potential.

As with all the other derived Monte Carlo classes, member functions must follow a specific naming convention to be used with templated routines currently defined in MonteDriver.hh: -conditions -set_conditions -propose -check -accept -reject -write_results

Definition at line 31 of file GrandCanonical.hh.

Public Types
typedef GrandCanonicalEvent	EventType

typedef GrandCanonicalConditions	CondType

typedef GrandCanonicalSettings	SettingsType

typedef MonteSampler::size_type	size_type

typedef std::map< std::string, double >	ScalarPropertyMap
	a map of keyname to property value More...

typedef std::map< std::string, Eigen::VectorXd >	VectorPropertyMap
	a map of keyname to property value Eigen::VectorXd More...

typedef std::map< std::string, notstd::cloneable_ptr < MonteSampler > , SamplerNameCompare >	SamplerMap
	a map of keyname to MonteSampler More...

typedef std::vector< std::pair < MonteCounter::size_type, MonteCounter::size_type > >	SampleTimes
	a vector of std::pair(pass, step) indicating when samples were taken More...

Public Member Functions
	GrandCanonical (PrimClex &primclex, const SettingsType &settings, Log &_log)
	Constructs a GrandCanonical object and prepares it for running based on MonteSettings. More...

Index	steps_per_pass () const
	Return number of steps per pass. Equals number of sites with variable occupation. More...

const CondType &	conditions () const
	Return current conditions. More...

void	set_conditions (const CondType &new_conditions)
	Set conditions and clear previously collected data. More...

void	set_configdof (const ConfigDoF &configdof, const std::string &msg="")
	Set configdof and clear previously collected data. More...

std::pair< ConfigDoF, std::string >	set_state (const GrandCanonicalConditions &new_conditions, const GrandCanonicalSettings &settings)
	Set configdof and conditions and clear previously collected data. More...

void	set_state (const CondType &new_conditions, const ConfigDoF &configdof, const std::string &msg="")
	Set configdof and conditions and clear previously collected data. More...

const EventType &	propose ()
	Propose a new event, calculate delta properties, and return reference to it. More...

bool	check (const EventType &event)
	Based on a random number, decide if the change in energy from the proposed event is low enough to be accepted. More...

void	accept (const EventType &event)
	Accept proposed event. Change configuration accordingly and update energies etc. More...

void	reject (const EventType &event)
	Nothing needs to be done to reject a GrandCanonicalEvent. More...

void	check_corr ()

void	write_results (Index cond_index) const
	Write results to files. More...

double	lte_grand_canonical_free_energy () const
	Calculate the single spin flip low temperature expansion of the grand canonical potential. More...

const double &	formation_energy () const
	Formation energy, normalized per primitive cell. More...

const double &	potential_energy () const
	Potential energy, normalized per primitive cell. More...

const Eigen::VectorXd &	corr () const
	Correlations, normalized per primitive cell. More...

const Eigen::VectorXd &	comp_n () const
	Number of atoms of each type, normalized per primitive cell. More...

double	potential_energy (const Configuration &config) const
	Get potential energy. More...

const MonteSettings &	settings () const
	const Access settings used for construction More...

const PrimClex &	primclex () const
	const Access the PrimClex that *this is based on More...

const Supercell &	supercell () const
	const Access the Supercell that *this is based on More...

void	set_nlist ()
	Set a pointer to the SuperNeighborList once it is ready. More...

const SuperNeighborList &	nlist () const
	const Access the SuperNeighborList via pointer stored by 'set_nlist' More...

const Configuration &	config () const
	const Access current microstate More...

const ConfigDoF &	configdof () const
	const Access current microstate More...

void	reset (const ConfigDoF &dof)
	Set current microstate and clear samplers. More...

const ScalarPropertyMap &	scalar_properties () const
	const Access scalar properties map More...

const double &	scalar_property (std::string property_name) const
	const Access a particular scalar property More...

const VectorPropertyMap &	vector_properties () const
	const Access vector properties map More...

const Eigen::VectorXd &	vector_property (std::string property_name) const
	const Access a particular vector property More...

void	sample_data (const MonteCounter &counter)
	Samples all requested property data, and stores pass and step number sample was taken at. More...

void	clear_samples ()
	Clear all data from all samplers. More...

bool	must_converge () const
	Return true if convergence is requested. More...

std::pair< bool, MonteSampler::size_type >	is_equilibrated () const
	Returns pair(true, equil_samples) if required equilibration has occured for all samplers that must converge. More...

bool	check_convergence_time () const
	Returns true if a convergence check is due. More...

bool	is_converged () const
	Check to see if all the properties required to converge have converged. More...

const SamplerMap &	samplers () const
	const Access sampler map More...

const SampleTimes &	sample_times () const
	const Access a vector of std::pair<pass, step> indicating when samples were taken More...

const std::vector< ConfigDoF > &	trajectory () const
	const Access snapshots of the Monte Carlo calculation More...

bool	debug () const
	return true if running in debug mode More...

Static Public Attributes
static const Monte::ENSEMBLE	ensemble = Monte::ENSEMBLE::GrandCanonical

Protected Member Functions
PrimClex &	_primclex () const
	Access the PrimClex that *this is based on. More...

Supercell &	_supercell () const
	Access the Supercell that *this is based on. More...

Configuration &	_config () const
	Access current microstate. More...

ConfigDoF &	_configdof () const
	Access current microstate. More...

Log &	_log () const

MTRand &	_mtrand ()

ScalarPropertyMap &	_scalar_properties ()
	Access scalar properties map. More...

double &	_scalar_property (std::string property_name)
	Access a particular scalar property. More...

VectorPropertyMap &	_vector_properties ()
	const Access vector properties map More...

Eigen::VectorXd &	_vector_property (std::string property_name)
	const Access a particular vector property More...

Private Member Functions
double &	_formation_energy ()
	Formation energy, normalized per primitive cell. More...

double &	_potential_energy ()
	Potential energy, normalized per primitive cell. More...

Eigen::VectorXd &	_corr ()
	Correlations, normalized per primitive cell. More...

Eigen::VectorXd &	_comp_n ()
	Number of atoms of each type, normalized per primitive cell. More...

Clexulator &	_clexulator () const

const ECIContainer &	_eci () const

void	_set_dCorr (GrandCanonicalEvent &event, Index mutating_site, int sublat, int current_occupant, int new_occupant, bool use_deltas, bool all_correlations) const
	Calculate delta correlations for an event. More...

void	_print_correlations (const Eigen::VectorXd &corr, std::string title, std::string colheader, bool all_correlations) const
	Print correlations to _log() More...

void	_update_deltas (GrandCanonicalEvent &event, Index mutating_site, int sublat, int current_occupant, int new_occupant) const
	Calculate delta properties for an event and update the event with those properties. More...

void	_update_properties ()
	Calculate properties given current conditions. More...

ConfigDoF	_default_motif () const
	Generate supercell filling ConfigDoF from default configuration. More...

std::pair< ConfigDoF, std::string >	_auto_motif (const GrandCanonicalConditions &cond) const
	Generate minimum potential energy ConfigDoF. More...

std::pair< ConfigDoF, std::string >	_restricted_auto_motif (const GrandCanonicalConditions &cond) const
	Generate minimum potential energy ConfigDoF for this supercell. More...

ConfigDoF	_configname_motif (const std::string &configname) const
	Generate supercell filling ConfigDoF from configuration. More...

Private Attributes
const SiteExchanger	m_site_swaps
	Keeps track of what sites can change to what. More...

GrandCanonicalConditions	m_condition
	Conditions (T, mu). Initially determined by m_settings, but can be changed halfway through the run. More...

Clex	m_formation_energy_clex
	Holds Clexulator and ECI references. More...

bool	m_all_correlations
	If true, calculate all correlations; if false, calculate correlations with non-zero eci. More...

EventType	m_event
	Event to propose, check, accept/reject: More...

bool	m_use_deltas
	If the supercell is large enough, calculate delta correlations directly. More...

double *	m_formation_energy
	Formation energy, normalized per primitive cell. More...

double *	m_potential_energy
	Potential energy, normalized per primitive cell. More...

Eigen::VectorXd *	m_corr
	Correlations, normalized per primitive cell. More...

Eigen::VectorXd *	m_comp_n
	Number of atoms of each type, normalized per primitive cell. More...

Member Typedef Documentation

typedef GrandCanonicalConditions CASM::GrandCanonical::CondType

Definition at line 37 of file GrandCanonical.hh.

typedef GrandCanonicalEvent CASM::GrandCanonical::EventType

Definition at line 36 of file GrandCanonical.hh.

typedef std::map<std::string, notstd::cloneable_ptr<MonteSampler>, SamplerNameCompare> CASM::MonteCarlo::SamplerMap

inherited

a map of keyname to MonteSampler

scalar example: m_sampler["formation_energy"]
vector example: m_sampler["corr(12)"]

Definition at line 54 of file MonteCarlo.hh.

typedef std::vector<std::pair<MonteCounter::size_type, MonteCounter::size_type> > CASM::MonteCarlo::SampleTimes

inherited

a vector of std::pair(pass, step) indicating when samples were taken

Definition at line 57 of file MonteCarlo.hh.

typedef std::map<std::string, double> CASM::MonteCarlo::ScalarPropertyMap

inherited

a map of keyname to property value

example: m_scalar_property["formation_energy"]

Definition at line 42 of file MonteCarlo.hh.

typedef GrandCanonicalSettings CASM::GrandCanonical::SettingsType

Definition at line 38 of file GrandCanonical.hh.

typedef MonteSampler::size_type CASM::MonteCarlo::size_type

inherited

Definition at line 37 of file MonteCarlo.hh.

typedef std::map<std::string, Eigen::VectorXd> CASM::MonteCarlo::VectorPropertyMap

inherited

a map of keyname to property value Eigen::VectorXd

example: m_vector_property["corr"]

Definition at line 47 of file MonteCarlo.hh.

Constructor & Destructor Documentation

CASM::GrandCanonical::GrandCanonical	(	PrimClex &	primclex,
		const SettingsType &	settings,
		Log &	log
	)

Constructs a GrandCanonical object and prepares it for running based on MonteSettings.

Does not set 'state': conditions or ConfigDoF

Definition at line 17 of file GrandCanonical.cc.

Member Function Documentation

std::pair< ConfigDoF, std::string > CASM::GrandCanonical::_auto_motif ( const GrandCanonicalConditions & cond ) const

private

Generate minimum potential energy ConfigDoF.

Raises exception if it doesn't tile the supercell

Definition at line 644 of file GrandCanonical.cc.

Clexulator& CASM::GrandCanonical::_clexulator ( ) const

inlineprivate

Definition at line 139 of file GrandCanonical.hh.

Eigen::VectorXd& CASM::GrandCanonical::_comp_n ( )

inlineprivate

Number of atoms of each type, normalized per primitive cell.

Definition at line 135 of file GrandCanonical.hh.

Configuration& CASM::MonteCarlo::_config ( ) const

inlineprotectedinherited

Access current microstate.

This can be used by a const member if it undoes any changes to the ConfigDoF before returning

Definition at line 196 of file MonteCarlo.hh.

ConfigDoF& CASM::MonteCarlo::_configdof ( ) const

inlineprotectedinherited

Access current microstate.

This can be used by a const member if it undoes any changes to the ConfigDoF before returning

Definition at line 204 of file MonteCarlo.hh.

ConfigDoF CASM::GrandCanonical::_configname_motif ( const std::string & configname ) const

private

Generate supercell filling ConfigDoF from configuration.

Definition at line 763 of file GrandCanonical.cc.

Eigen::VectorXd& CASM::GrandCanonical::_corr ( )

inlineprivate

Correlations, normalized per primitive cell.

Definition at line 130 of file GrandCanonical.hh.

ConfigDoF CASM::GrandCanonical::_default_motif ( ) const

private

Generate supercell filling ConfigDoF from default configuration.

Definition at line 634 of file GrandCanonical.cc.

const ECIContainer& CASM::GrandCanonical::_eci ( ) const

inlineprivate

Definition at line 143 of file GrandCanonical.hh.

double& CASM::GrandCanonical::_formation_energy ( )

inlineprivate

Formation energy, normalized per primitive cell.

Definition at line 120 of file GrandCanonical.hh.

Log& CASM::MonteCarlo::_log ( ) const

inlineprotectedinherited

Definition at line 208 of file MonteCarlo.hh.

MTRand& CASM::MonteCarlo::_mtrand ( )

inlineprotectedinherited

Definition at line 212 of file MonteCarlo.hh.

double& CASM::GrandCanonical::_potential_energy ( )

inlineprivate

Potential energy, normalized per primitive cell.

Definition at line 125 of file GrandCanonical.hh.

PrimClex& CASM::MonteCarlo::_primclex ( ) const

inlineprotectedinherited

Access the PrimClex that *this is based on.

Definition at line 183 of file MonteCarlo.hh.

void CASM::GrandCanonical::_print_correlations	(	const Eigen::VectorXd &	corr,
		std::string	title,
		std::string	colheader,
		bool	all_correlations
	)		const

private

Print correlations to _log()

Definition at line 511 of file GrandCanonical.cc.

std::pair< ConfigDoF, std::string > CASM::GrandCanonical::_restricted_auto_motif ( const GrandCanonicalConditions & cond ) const

private

Generate minimum potential energy ConfigDoF for this supercell.

Definition at line 686 of file GrandCanonical.cc.

ScalarPropertyMap& CASM::MonteCarlo::_scalar_properties ( )

inlineprotectedinherited

Access scalar properties map.

Definition at line 217 of file MonteCarlo.hh.

double& CASM::MonteCarlo::_scalar_property ( std::string property_name )

inlineprotectedinherited

Access a particular scalar property.

Definition at line 222 of file MonteCarlo.hh.

void CASM::GrandCanonical::_set_dCorr	(	GrandCanonicalEvent &	event,
		Index	mutating_site,
		int	sublat,
		int	current_occupant,
		int	new_occupant,
		bool	use_deltas,
		bool	all_correlations
	)		const

private

Calculate delta correlations for an event.

Definition at line 432 of file GrandCanonical.cc.

Supercell& CASM::MonteCarlo::_supercell ( ) const

inlineprotectedinherited

Access the Supercell that *this is based on.

Definition at line 188 of file MonteCarlo.hh.

void CASM::GrandCanonical::_update_deltas	(	GrandCanonicalEvent &	event,
		Index	mutating_site,
		int	sublat,
		int	current_occupant,
		int	new_occupant
	)		const

private

Calculate delta properties for an event and update the event with those properties.

Update delta properties in 'event'.

Definition at line 549 of file GrandCanonical.cc.

void CASM::GrandCanonical::_update_properties ( )

private

Calculate properties given current conditions.

Definition at line 586 of file GrandCanonical.cc.

VectorPropertyMap& CASM::MonteCarlo::_vector_properties ( )

inlineprotectedinherited

const Access vector properties map

Definition at line 227 of file MonteCarlo.hh.

Eigen::VectorXd& CASM::MonteCarlo::_vector_property ( std::string property_name )

inlineprotectedinherited

const Access a particular vector property

Definition at line 232 of file MonteCarlo.hh.

void CASM::GrandCanonical::accept ( const EventType & event )

Accept proposed event. Change configuration accordingly and update energies etc.

Once you've found an event that passes the random number test, you want to accept it. This routine will apply all the changes in the event to *this (change occupation of one atom) and update the formation energy, generalized enthalpy, number of species and correlations values.

Definition at line 262 of file GrandCanonical.cc.

bool CASM::GrandCanonical::check ( const EventType & event )

Based on a random number, decide if the change in energy from the proposed event is low enough to be accepted.

Definition at line 233 of file GrandCanonical.cc.

bool CASM::MonteCarlo::check_convergence_time ( ) const

inherited

Returns true if a convergence check is due.

Currently set to every 10 samples

Definition at line 188 of file MonteCarlo.cc.

void CASM::GrandCanonical::check_corr ( )

inline

Definition at line 80 of file GrandCanonical.hh.

void CASM::MonteCarlo::clear_samples ( )

inherited

Clear all data from all samplers.

Definition at line 46 of file MonteCarlo.cc.

const Eigen::VectorXd& CASM::GrandCanonical::comp_n ( ) const

inline

Number of atoms of each type, normalized per primitive cell.

Definition at line 109 of file GrandCanonical.hh.

const GrandCanonical::CondType & CASM::GrandCanonical::conditions ( ) const

Return current conditions.

Definition at line 66 of file GrandCanonical.cc.

const Configuration& CASM::MonteCarlo::config ( ) const

inlineinherited

const Access current microstate

Definition at line 88 of file MonteCarlo.hh.

const ConfigDoF& CASM::MonteCarlo::configdof ( ) const

inlineinherited

const Access current microstate

Definition at line 93 of file MonteCarlo.hh.

const Eigen::VectorXd& CASM::GrandCanonical::corr ( ) const

inline

Correlations, normalized per primitive cell.

Definition at line 104 of file GrandCanonical.hh.

bool CASM::MonteCarlo::debug ( ) const

inlineinherited

return true if running in debug mode

Definition at line 171 of file MonteCarlo.hh.

const double& CASM::GrandCanonical::formation_energy ( ) const

inline

Formation energy, normalized per primitive cell.

Definition at line 94 of file GrandCanonical.hh.

bool CASM::MonteCarlo::is_converged ( ) const

inherited

Check to see if all the properties required to converge have converged.

Calls is_equilibrated() to check if required equilibration has occured
If equilibrated, checks if the required convergence has occured for all sampler that must converge
Convergence is checked only for the range of observations that were taken after all samplers that must converge have equilibrated

Definition at line 122 of file MonteCarlo.cc.

std::pair< bool, MonteSampler::size_type > CASM::MonteCarlo::is_equilibrated ( ) const

inherited

Returns pair(true, equil_samples) if required equilibration has occured for all samplers that must converge.

equil_samples is the number of samples required for all samplers that must equilibrate to equilibrate
If must_converge() == false, always returns false

Definition at line 63 of file MonteCarlo.cc.

double CASM::GrandCanonical::lte_grand_canonical_free_energy ( ) const

Calculate the single spin flip low temperature expansion of the grand canonical potential.

Returns low temperature expansion estimate of the grand canonical free energy. Works with the current ConfigDoF as groundstate.

Quick derivation: Z: partition function boltz(x): exp(-x/kBT) : (E-SUM(chem_pot*comp_n))*N N: number of unit cells in supercell

The partition function is Z=SUM(boltz()) summing over all microstates s

can be split into groundstate and a delta energy D =+D Z=boltz()*SUM(boltz(D)) summing over all microstates

For low temperatures we can approximate Z by truncating the sum after microstates that only involve point defects and no defects Z=boltz()*SUM(boltz(D)) summing over all states with only point defects or no defects

The free energy is Phi=-kB*T*ln(Z) Phi=-kB*T*(-/kBT+ln(SUM(boltz(D)) Sum is over point defects and no defects (in which case D == 0) Phi=(-kB*T(ln(SUM(boltz(D)))))/N

Definition at line 317 of file GrandCanonical.cc.

bool CASM::MonteCarlo::must_converge ( ) const

inlineinherited

Return true if convergence is requested.

Definition at line 139 of file MonteCarlo.hh.

const SuperNeighborList& CASM::MonteCarlo::nlist ( ) const

inlineinherited

const Access the SuperNeighborList via pointer stored by 'set_nlist'

Definition at line 83 of file MonteCarlo.hh.

const double& CASM::GrandCanonical::potential_energy ( ) const

inline

Potential energy, normalized per primitive cell.

Definition at line 99 of file GrandCanonical.hh.

double CASM::GrandCanonical::potential_energy ( const Configuration & config ) const

Get potential energy.

if(&config == &this->config()) { return potential_energy(); }, else calculate potential_energy = formation_energy - comp_x.dot(param_chem_pot)

Definition at line 422 of file GrandCanonical.cc.

const PrimClex& CASM::MonteCarlo::primclex ( ) const

inlineinherited

const Access the PrimClex that *this is based on

Definition at line 68 of file MonteCarlo.hh.

const GrandCanonical::EventType & CASM::GrandCanonical::propose ( )

Propose a new event, calculate delta properties, and return reference to it.

Randomly picks a site that's allowed more than one occupant, and randomly picks what occupant it changes to. Then calculates delta properties associated with that change.

Definition at line 174 of file GrandCanonical.cc.

void CASM::GrandCanonical::reject ( const EventType & event )

Nothing needs to be done to reject a GrandCanonicalEvent.

Definition at line 282 of file GrandCanonical.cc.

void CASM::MonteCarlo::reset ( const ConfigDoF & dof )

inlineinherited

Set current microstate and clear samplers.

Definition at line 101 of file MonteCarlo.hh.

void CASM::MonteCarlo::sample_data ( const MonteCounter & counter )

inherited

Samples all requested property data, and stores pass and step number sample was taken at.

Definition at line 29 of file MonteCarlo.cc.

const SampleTimes& CASM::MonteCarlo::sample_times ( ) const

inlineinherited

const Access a vector of std::pair<pass, step> indicating when samples were taken

Definition at line 158 of file MonteCarlo.hh.

const SamplerMap& CASM::MonteCarlo::samplers ( ) const

inlineinherited

const Access sampler map

Definition at line 153 of file MonteCarlo.hh.

const ScalarPropertyMap& CASM::MonteCarlo::scalar_properties ( ) const

inlineinherited

const Access scalar properties map

Definition at line 110 of file MonteCarlo.hh.

const double& CASM::MonteCarlo::scalar_property ( std::string property_name ) const

inlineinherited

const Access a particular scalar property

Definition at line 115 of file MonteCarlo.hh.

void CASM::GrandCanonical::set_conditions ( const CondType & new_conditions )

Set conditions and clear previously collected data.

Definition at line 72 of file GrandCanonical.cc.

void CASM::GrandCanonical::set_configdof	(	const ConfigDoF &	configdof,
		const std::string &	msg = `""`
	)

Set configdof and clear previously collected data.

Definition at line 85 of file GrandCanonical.cc.

void CASM::MonteCarlo::set_nlist ( )

inlineinherited

Set a pointer to the SuperNeighborList once it is ready.

Definition at line 78 of file MonteCarlo.hh.

std::pair< ConfigDoF, std::string > CASM::GrandCanonical::set_state	(	const GrandCanonicalConditions &	new_conditions,
		const GrandCanonicalSettings &	settings
	)

Set configdof and conditions and clear previously collected data.

Returns: Specified ConfigDoF and configname (or configdof path)

Definition at line 100 of file GrandCanonical.cc.

void CASM::GrandCanonical::set_state	(	const CondType &	new_conditions,
		const ConfigDoF &	configdof,
		const std::string &	msg = `""`
	)

Set configdof and conditions and clear previously collected data.

Definition at line 148 of file GrandCanonical.cc.

const MonteSettings& CASM::MonteCarlo::settings ( ) const

inlineinherited

const Access settings used for construction

Definition at line 63 of file MonteCarlo.hh.

Index CASM::GrandCanonical::steps_per_pass ( ) const

Return number of steps per pass. Equals number of sites with variable occupation.

Definition at line 60 of file GrandCanonical.cc.

const Supercell& CASM::MonteCarlo::supercell ( ) const

inlineinherited

const Access the Supercell that *this is based on

Definition at line 73 of file MonteCarlo.hh.

const std::vector<ConfigDoF>& CASM::MonteCarlo::trajectory ( ) const

inlineinherited

const Access snapshots of the Monte Carlo calculation

If requested, snapshots are taken at the same time as samples. So examine sample_times for pass and step information.

Definition at line 166 of file MonteCarlo.hh.

const VectorPropertyMap& CASM::MonteCarlo::vector_properties ( ) const

inlineinherited

const Access vector properties map

Definition at line 120 of file MonteCarlo.hh.

const Eigen::VectorXd& CASM::MonteCarlo::vector_property ( std::string property_name ) const

inlineinherited

const Access a particular vector property

Definition at line 125 of file MonteCarlo.hh.

void CASM::GrandCanonical::write_results ( Index cond_index ) const

Write results to files.

Definition at line 410 of file GrandCanonical.cc.

Member Data Documentation

const Monte::ENSEMBLE CASM::GrandCanonical::ensemble = Monte::ENSEMBLE::GrandCanonical

static

Definition at line 35 of file GrandCanonical.hh.

bool CASM::GrandCanonical::m_all_correlations

private

If true, calculate all correlations; if false, calculate correlations with non-zero eci.

Definition at line 195 of file GrandCanonical.hh.

Eigen::VectorXd* CASM::GrandCanonical::m_comp_n

private

Number of atoms of each type, normalized per primitive cell.

Definition at line 216 of file GrandCanonical.hh.

GrandCanonicalConditions CASM::GrandCanonical::m_condition

private

Conditions (T, mu). Initially determined by m_settings, but can be changed halfway through the run.

Definition at line 189 of file GrandCanonical.hh.

Eigen::VectorXd* CASM::GrandCanonical::m_corr

private

Correlations, normalized per primitive cell.

Definition at line 213 of file GrandCanonical.hh.

EventType CASM::GrandCanonical::m_event

private

Event to propose, check, accept/reject:

Definition at line 198 of file GrandCanonical.hh.

double* CASM::GrandCanonical::m_formation_energy

private

Formation energy, normalized per primitive cell.

Definition at line 207 of file GrandCanonical.hh.

Clex CASM::GrandCanonical::m_formation_energy_clex

private

Holds Clexulator and ECI references.

Definition at line 192 of file GrandCanonical.hh.

double* CASM::GrandCanonical::m_potential_energy

private

Potential energy, normalized per primitive cell.

Definition at line 210 of file GrandCanonical.hh.

const SiteExchanger CASM::GrandCanonical::m_site_swaps

private

Keeps track of what sites can change to what.

Definition at line 186 of file GrandCanonical.hh.

bool CASM::GrandCanonical::m_use_deltas

private

If the supercell is large enough, calculate delta correlations directly.

Definition at line 201 of file GrandCanonical.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/grand_canonical/GrandCanonical.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/grand_canonical/GrandCanonical.cc

Detailed Description

Public Types

Public Member Functions

Static Public Attributes

Protected Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation