#include <GrandCanonical.hh>

Inheritance diagram for CASM::Monte::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 Monte::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< size_type, size_type > >	SampleTimes
	a vector of std::pair(pass, step) indicating when samples were taken More...

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

size_type	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	write_results (size_type 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, 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 ENSEMBLE	ensemble

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

const 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 const &	_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...

void	_set_check_convergence_time () const
	Set the next time convergence is due to be checked. More...

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

GrandCanonicalConditions	m_condition

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

bool	m_all_correlations

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...

ScalarPropertyMap	m_scalar_property
	a map of keyname to property value More...

VectorPropertyMap	m_vector_property
	a map of keyname to property value Eigen::VectorXd More...

const MonteSettings &	m_settings
	Contains all input settings. More...

const PrimClex &	m_primclex
	PrimClex for this system. More...

Supercell	m_scel
	Supercell for the calculation. More...

const SuperNeighborList *	m_nlist
	Pointer to SuperNeighborList. More...

Configuration	m_config
	Stores all degrees of freedom of the current microstate. More...

ConfigDoF &	m_configdof

MTRand	m_twister
	Random number generator. More...

bool	m_write_trajectory = false
	Save trajectory? More...

std::vector< ConfigDoF >	m_trajectory
	Snapshots of the Monte Carlo simulation, taken by sample_data() if m_write_trajectory is true. More...

bool	m_must_converge
	True if any MonteSampler must converge. More...

Log &	m_log
	Target for messages. More...

SamplerMap	m_sampler
	a map of pair<keyname, index> to MonteSampler More...

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

std::pair< bool, size_type >	m_is_equil

bool	m_is_equil_uptodate = false

bool	m_is_converged

bool	m_is_converged_uptodate = false

size_type	m_next_convergence_check = 100

size_type	m_convergence_check_period = 100

bool	m_debug

Member Typedef Documentation

◆ CondType

typedef GrandCanonicalConditions CASM::Monte::GrandCanonical::CondType

Definition at line 35 of file GrandCanonical.hh.

◆ EventType

typedef GrandCanonicalEvent CASM::Monte::GrandCanonical::EventType

Definition at line 34 of file GrandCanonical.hh.

◆ SamplerMap

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

inherited

a map of keyname to MonteSampler

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

Definition at line 65 of file MonteCarlo.hh.

◆ SampleTimes

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

inherited

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

Definition at line 69 of file MonteCarlo.hh.

◆ ScalarPropertyMap

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

inherited

a map of keyname to property value

example: m_scalar_property["formation_energy"]

Definition at line 51 of file MonteCarlo.hh.

◆ SettingsType

typedef GrandCanonicalSettings CASM::Monte::GrandCanonical::SettingsType

Definition at line 36 of file GrandCanonical.hh.

◆ size_type

typedef Monte::size_type CASM::Monte::MonteCarlo::size_type

inherited

Definition at line 46 of file MonteCarlo.hh.

◆ VectorPropertyMap

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

inherited

a map of keyname to property value Eigen::VectorXd

example: m_vector_property["corr"]

Definition at line 56 of file MonteCarlo.hh.

Constructor & Destructor Documentation

◆ GrandCanonical()

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

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

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

Does not set 'state': conditions or ConfigDoF

Definition at line 42 of file GrandCanonical.cc.

Member Function Documentation

◆ _auto_motif()

std::pair< ConfigDoF, std::string > CASM::Monte::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 690 of file GrandCanonical.cc.

◆ _clexulator()

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

inlineprivate

Definition at line 115 of file GrandCanonical.hh.

◆ _comp_n()

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

inlineprivate

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

Definition at line 113 of file GrandCanonical.hh.

◆ _config()

Configuration& CASM::Monte::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 181 of file MonteCarlo.hh.

◆ _configdof()

ConfigDoF& CASM::Monte::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 187 of file MonteCarlo.hh.

◆ _configname_motif()

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

private

Generate supercell filling ConfigDoF from configuration.

Definition at line 816 of file GrandCanonical.cc.

◆ _corr()

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

inlineprivate

Correlations, normalized per primitive cell.

Definition at line 110 of file GrandCanonical.hh.

◆ _default_motif()

ConfigDoF CASM::Monte::GrandCanonical::_default_motif ( ) const

private

Generate supercell filling ConfigDoF from default configuration.

Definition at line 679 of file GrandCanonical.cc.

◆ _eci()

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

inlineprivate

Definition at line 119 of file GrandCanonical.hh.

◆ _formation_energy()

double& CASM::Monte::GrandCanonical::_formation_energy ( )

inlineprivate

Formation energy, normalized per primitive cell.

Definition at line 104 of file GrandCanonical.hh.

◆ _log()

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

inlineprotectedinherited

Definition at line 189 of file MonteCarlo.hh.

◆ _mtrand()

MTRand& CASM::Monte::MonteCarlo::_mtrand ( )

inlineprotectedinherited

Definition at line 191 of file MonteCarlo.hh.

◆ _potential_energy()

double& CASM::Monte::GrandCanonical::_potential_energy ( )

inlineprivate

Potential energy, normalized per primitive cell.

Definition at line 107 of file GrandCanonical.hh.

◆ _primclex()

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

inlineprotectedinherited

Access the PrimClex that *this is based on.

Definition at line 172 of file MonteCarlo.hh.

◆ _print_correlations()

void CASM::Monte::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 558 of file GrandCanonical.cc.

◆ _restricted_auto_motif()

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

private

Generate minimum potential energy ConfigDoF for this supercell.

Definition at line 734 of file GrandCanonical.cc.

◆ _scalar_properties()

ScalarPropertyMap& CASM::Monte::MonteCarlo::_scalar_properties ( )

inlineprotectedinherited

Access scalar properties map.

Definition at line 194 of file MonteCarlo.hh.

◆ _scalar_property()

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

inlineprotectedinherited

Access a particular scalar property.

Definition at line 197 of file MonteCarlo.hh.

◆ _set_check_convergence_time()

void CASM::Monte::MonteCarlo::_set_check_convergence_time ( ) const

privateinherited

Set the next time convergence is due to be checked.

Currently set to 10 samples from the time this function is called

Definition at line 200 of file MonteCarlo.cc.

◆ _set_dCorr()

void CASM::Monte::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 475 of file GrandCanonical.cc.

◆ _supercell()

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

inlineprotectedinherited

Access the Supercell that *this is based on.

Definition at line 175 of file MonteCarlo.hh.

◆ _update_deltas()

void CASM::Monte::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 590 of file GrandCanonical.cc.

◆ _update_properties()

void CASM::Monte::GrandCanonical::_update_properties ( )

private

Calculate properties given current conditions.

Definition at line 624 of file GrandCanonical.cc.

◆ _vector_properties()

VectorPropertyMap& CASM::Monte::MonteCarlo::_vector_properties ( )

inlineprotectedinherited

const Access vector properties map

Definition at line 202 of file MonteCarlo.hh.

◆ _vector_property()

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

inlineprotectedinherited

const Access a particular vector property

Definition at line 205 of file MonteCarlo.hh.

◆ accept()

void CASM::Monte::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 300 of file GrandCanonical.cc.

◆ check()

bool CASM::Monte::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 270 of file GrandCanonical.cc.

◆ check_convergence_time()

bool CASM::Monte::MonteCarlo::check_convergence_time ( ) const

inherited

Returns true if a convergence check is due.

Currently set to every 10 samples

Definition at line 190 of file MonteCarlo.cc.

◆ clear_samples()

void CASM::Monte::MonteCarlo::clear_samples ( )

inherited

Clear all data from all samplers.

Definition at line 50 of file MonteCarlo.cc.

◆ comp_n()

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

inline

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

Definition at line 97 of file GrandCanonical.hh.

◆ conditions()

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

Return current conditions.

Definition at line 93 of file GrandCanonical.cc.

◆ config()

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

inlineinherited

const Access current microstate

Definition at line 90 of file MonteCarlo.hh.

◆ configdof()

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

inlineinherited

const Access current microstate

Definition at line 93 of file MonteCarlo.hh.

◆ corr()

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

inline

Correlations, normalized per primitive cell.

Definition at line 94 of file GrandCanonical.hh.

◆ debug()

bool CASM::Monte::MonteCarlo::debug ( ) const

inlineinherited

return true if running in debug mode

Definition at line 162 of file MonteCarlo.hh.

◆ formation_energy()

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

inline

Formation energy, normalized per primitive cell.

Definition at line 88 of file GrandCanonical.hh.

◆ is_converged()

bool CASM::Monte::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 126 of file MonteCarlo.cc.

◆ is_equilibrated()

std::pair< bool, Monte::size_type > CASM::Monte::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 69 of file MonteCarlo.cc.

◆ lte_grand_canonical_free_energy()

double CASM::Monte::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) \Omega: (E-SUM(chem_pot*comp_n))*N N: number of unit cells in supercell

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

\Omega_s can be split into groundstate \Omega_0 and a delta energy D\Omega \Omega_s=\Omega_0+D\Omega_s Z=boltz(\Omega_0)*SUM(boltz(D\Omega_s)) 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(\Omega_0)*SUM(boltz(D\Omega_s)) summing over all states with only point defects or no defects

The free energy is Phi=-kB*T*ln(Z) Phi=-kB*T*(-\Omega_0/kBT+ln(SUM(boltz(D\Omega_s)) Sum is over point defects and no defects (in which case D\Omega_s == 0) Phi=(\Omega_0-kB*T(ln(SUM(boltz(D\Omega_s)))))/N

Definition at line 358 of file GrandCanonical.cc.

◆ must_converge()

bool CASM::Monte::MonteCarlo::must_converge ( ) const

inlineinherited

Return true if convergence is requested.

Definition at line 135 of file MonteCarlo.hh.

◆ nlist()

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

inlineinherited

const Access the SuperNeighborList via pointer stored by 'set_nlist'

Definition at line 87 of file MonteCarlo.hh.

◆ potential_energy() [1/2]

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

inline

Potential energy, normalized per primitive cell.

Definition at line 91 of file GrandCanonical.hh.

◆ potential_energy() [2/2]

double CASM::Monte::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 464 of file GrandCanonical.cc.

◆ primclex()

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

inlineinherited

const Access the PrimClex that *this is based on

Definition at line 77 of file MonteCarlo.hh.

◆ propose()

const GrandCanonical::EventType & CASM::Monte::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 199 of file GrandCanonical.cc.

◆ reject()

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

Nothing needs to be done to reject a GrandCanonicalEvent.

Definition at line 320 of file GrandCanonical.cc.

◆ reset()

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

inlineinherited

Set current microstate and clear samplers.

Definition at line 98 of file MonteCarlo.hh.

◆ sample_data()

void CASM::Monte::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 34 of file MonteCarlo.cc.

◆ sample_times()

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

inlineinherited

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

Definition at line 153 of file MonteCarlo.hh.

◆ samplers()

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

inlineinherited

const Access sampler map

Definition at line 149 of file MonteCarlo.hh.

◆ scalar_properties()

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

inlineinherited

const Access scalar properties map

Definition at line 106 of file MonteCarlo.hh.

◆ scalar_property()

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

inlineinherited

const Access a particular scalar property

Definition at line 111 of file MonteCarlo.hh.

◆ set_conditions()

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

Set conditions and clear previously collected data.

Definition at line 98 of file GrandCanonical.cc.

◆ set_configdof()

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

Set configdof and clear previously collected data.

Definition at line 112 of file GrandCanonical.cc.

◆ set_nlist()

void CASM::Monte::MonteCarlo::set_nlist ( )

inlineinherited

Set a pointer to the SuperNeighborList once it is ready.

Definition at line 83 of file MonteCarlo.hh.

◆ set_state() [1/2]

void CASM::Monte::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 172 of file GrandCanonical.cc.

◆ set_state() [2/2]

std::pair< ConfigDoF, std::string > CASM::Monte::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 128 of file GrandCanonical.cc.

◆ settings()

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

inlineinherited

const Access settings used for construction

Definition at line 74 of file MonteCarlo.hh.

◆ steps_per_pass()

Index CASM::Monte::GrandCanonical::steps_per_pass ( ) const

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

Definition at line 88 of file GrandCanonical.cc.

◆ supercell()

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

inlineinherited

const Access the Supercell that *this is based on

Definition at line 80 of file MonteCarlo.hh.

◆ trajectory()

const std::vector<ConfigDoF>& CASM::Monte::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 159 of file MonteCarlo.hh.

◆ vector_properties()

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

inlineinherited

const Access vector properties map

Definition at line 116 of file MonteCarlo.hh.

◆ vector_property()

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

inlineinherited

const Access a particular vector property

Definition at line 121 of file MonteCarlo.hh.

◆ write_results()

void CASM::Monte::GrandCanonical::write_results ( size_type cond_index ) const

Write results to files.

Definition at line 452 of file GrandCanonical.cc.

Member Data Documentation

◆ ensemble

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

static

Initial value:

=

Monte::ENSEMBLE::GrandCanonical

CASM::Monte::ENSEMBLE::GrandCanonical

@ GrandCanonical

Definition at line 33 of file GrandCanonical.hh.

◆ m_all_correlations

bool CASM::Monte::GrandCanonical::m_all_correlations

private

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

Definition at line 164 of file GrandCanonical.hh.

◆ m_comp_n

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

private

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

Definition at line 185 of file GrandCanonical.hh.

◆ m_condition

GrandCanonicalConditions CASM::Monte::GrandCanonical::m_condition

private

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

Definition at line 157 of file GrandCanonical.hh.

◆ m_config

Configuration CASM::Monte::MonteCarlo::m_config

mutableprivateinherited

Stores all degrees of freedom of the current microstate.

'mutable' is used for case where the DoF are modified to calculate event property values and then reverted within a const function

Definition at line 236 of file MonteCarlo.hh.

◆ m_configdof

ConfigDoF& CASM::Monte::MonteCarlo::m_configdof

privateinherited

Reference to m_config.configdof(), to avoid invalidating id every time used

Definition at line 240 of file MonteCarlo.hh.

◆ m_convergence_check_period

size_type CASM::Monte::MonteCarlo::m_convergence_check_period = 100

privateinherited

Definition at line 281 of file MonteCarlo.hh.

◆ m_corr

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

private

Correlations, normalized per primitive cell.

Definition at line 182 of file GrandCanonical.hh.

◆ m_debug

bool CASM::Monte::MonteCarlo::m_debug

privateinherited

Definition at line 284 of file MonteCarlo.hh.

◆ m_event

EventType CASM::Monte::GrandCanonical::m_event

private

Event to propose, check, accept/reject:

Definition at line 167 of file GrandCanonical.hh.

◆ m_formation_energy

double* CASM::Monte::GrandCanonical::m_formation_energy

private

Formation energy, normalized per primitive cell.

Definition at line 176 of file GrandCanonical.hh.

◆ m_formation_energy_clex

Clex CASM::Monte::GrandCanonical::m_formation_energy_clex

private

Holds Clexulator and ECI references.

Definition at line 160 of file GrandCanonical.hh.

◆ m_is_converged

bool CASM::Monte::MonteCarlo::m_is_converged

mutableprivateinherited

Definition at line 276 of file MonteCarlo.hh.

◆ m_is_converged_uptodate

bool CASM::Monte::MonteCarlo::m_is_converged_uptodate = false

mutableprivateinherited

Definition at line 277 of file MonteCarlo.hh.

◆ m_is_equil

std::pair<bool, size_type> CASM::Monte::MonteCarlo::m_is_equil

mutableprivateinherited

Definition at line 274 of file MonteCarlo.hh.

◆ m_is_equil_uptodate

bool CASM::Monte::MonteCarlo::m_is_equil_uptodate = false

mutableprivateinherited

Definition at line 275 of file MonteCarlo.hh.

◆ m_log

Log& CASM::Monte::MonteCarlo::m_log

privateinherited

Target for messages.

Definition at line 256 of file MonteCarlo.hh.

◆ m_must_converge

bool CASM::Monte::MonteCarlo::m_must_converge

privateinherited

True if any MonteSampler must converge.

Definition at line 253 of file MonteCarlo.hh.

◆ m_next_convergence_check

size_type CASM::Monte::MonteCarlo::m_next_convergence_check = 100

mutableprivateinherited

Definition at line 280 of file MonteCarlo.hh.

◆ m_nlist

const SuperNeighborList* CASM::Monte::MonteCarlo::m_nlist

privateinherited

Pointer to SuperNeighborList.

Definition at line 230 of file MonteCarlo.hh.

◆ m_potential_energy

double* CASM::Monte::GrandCanonical::m_potential_energy

private

Potential energy, normalized per primitive cell.

Definition at line 179 of file GrandCanonical.hh.

◆ m_primclex

const PrimClex& CASM::Monte::MonteCarlo::m_primclex

privateinherited

PrimClex for this system.

Definition at line 224 of file MonteCarlo.hh.

◆ m_sample_time

SampleTimes CASM::Monte::MonteCarlo::m_sample_time

privateinherited

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

Definition at line 270 of file MonteCarlo.hh.

◆ m_sampler

SamplerMap CASM::Monte::MonteCarlo::m_sampler

privateinherited

a map of pair<keyname, index> to MonteSampler

scalar example: m_sampler[std::make_pair("formation_energy", 0)]
vector example: m_sampler[std::make_pair("corr", 12)]

Definition at line 266 of file MonteCarlo.hh.

◆ m_scalar_property

ScalarPropertyMap CASM::Monte::MonteCarlo::m_scalar_property

privateinherited

a map of keyname to property value

example: m_scalar_property["formation_energy"]

Definition at line 213 of file MonteCarlo.hh.

◆ m_scel

Supercell CASM::Monte::MonteCarlo::m_scel

privateinherited

Supercell for the calculation.

Definition at line 227 of file MonteCarlo.hh.

◆ m_settings

const MonteSettings& CASM::Monte::MonteCarlo::m_settings

privateinherited

Contains all input settings.

Definition at line 221 of file MonteCarlo.hh.

◆ m_site_swaps

const SiteExchanger CASM::Monte::GrandCanonical::m_site_swaps

private

Keeps track of what sites can change to what.

Definition at line 153 of file GrandCanonical.hh.

◆ m_trajectory

std::vector<ConfigDoF> CASM::Monte::MonteCarlo::m_trajectory

privateinherited

Snapshots of the Monte Carlo simulation, taken by sample_data() if m_write_trajectory is true.

Definition at line 250 of file MonteCarlo.hh.

◆ m_twister

MTRand CASM::Monte::MonteCarlo::m_twister

privateinherited

Random number generator.

Definition at line 243 of file MonteCarlo.hh.

◆ m_use_deltas

bool CASM::Monte::GrandCanonical::m_use_deltas

private

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

Definition at line 171 of file GrandCanonical.hh.

◆ m_vector_property

VectorPropertyMap CASM::Monte::MonteCarlo::m_vector_property

privateinherited

a map of keyname to property value Eigen::VectorXd

example: m_vector_property["corr"]

Definition at line 218 of file MonteCarlo.hh.

◆ m_write_trajectory

bool CASM::Monte::MonteCarlo::m_write_trajectory = false

privateinherited

Save trajectory?

Definition at line 246 of file MonteCarlo.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

◆ CondType

◆ EventType

◆ SamplerMap

◆ SampleTimes

◆ ScalarPropertyMap

◆ SettingsType

◆ size_type

◆ VectorPropertyMap

Constructor & Destructor Documentation

◆ GrandCanonical()

Member Function Documentation

◆ _auto_motif()

◆ _clexulator()

◆ _comp_n()

◆ _config()

◆ _configdof()

◆ _configname_motif()

◆ _corr()

◆ _default_motif()

◆ _eci()

◆ _formation_energy()

◆ _log()

◆ _mtrand()

◆ _potential_energy()

◆ _primclex()

◆ _print_correlations()

◆ _restricted_auto_motif()

◆ _scalar_properties()

◆ _scalar_property()

◆ _set_check_convergence_time()

◆ _set_dCorr()

◆ _supercell()

◆ _update_deltas()

◆ _update_properties()

◆ _vector_properties()

◆ _vector_property()

◆ accept()

◆ check()

◆ check_convergence_time()

◆ clear_samples()

◆ comp_n()

◆ conditions()

◆ config()

◆ configdof()

◆ corr()

◆ debug()

◆ formation_energy()

◆ is_converged()

◆ is_equilibrated()

◆ lte_grand_canonical_free_energy()

◆ must_converge()

◆ nlist()

◆ potential_energy() [1/2]

◆ potential_energy() [2/2]

◆ primclex()

◆ propose()

◆ reject()

◆ reset()

◆ sample_data()

◆ sample_times()

◆ samplers()

◆ scalar_properties()

◆ scalar_property()

◆ set_conditions()

◆ set_configdof()

◆ set_nlist()

◆ set_state() [1/2]

◆ set_state() [2/2]

◆ settings()

◆ steps_per_pass()

◆ supercell()

◆ trajectory()