Classes
class	Canonical

class	CanonicalConditions

class	CanonicalEvent
	Data structure for storing information regarding a proposed grand canonical Monte Carlo event. More...

class	CanonicalSettings

class	Conversions

class	SiteMod
	Describes the modification of a variable on a basis site. More...

class	GrandCanonical

class	GrandCanonicalConditions

class	GrandCanonicalEvent
	Data structure for storing information regarding a proposed grand canonical Monte Carlo event. More...

class	GrandCanonicalSettings

class	MCData
	MCData stores observations of properties. More...

class	MCDataEquilibration
	Checks if a range of observations have equilibrated. More...

class	MCDataConvergence
	Checks if a range of observations have converged. More...

struct	SamplerNameCompare

class	MonteCarlo
	Interface base class for all types of Monte Carlo simulations (not meant to be used polymorphically) More...

class	MonteCarloEnumMetric

class	MonteCarloEnumCheck

class	MonteCarloEnum

class	MonteCounter
	Track the number of passes, steps and samples taken in a Monte Carlo calculation. More...

class	MonteDriver

class	MonteCarloDirectoryStructure

struct	CovEvaluator
	Functor to help evaluate covariance. More...

class	MonteSampler
	An abstract base class for sampling and storing data observations. More...

class	ScalarMonteSampler
	Sampler for a scalar property. More...

class	VectorMonteSampler
	Sampler for individual elements of a vector property. More...

class	QueryMonteSampler
	Sampler for individual elements of a vector property. More...

class	CompMonteSampler
	Sampler for parametric composition. More...

class	SiteFracMonteSampler
	Sampler for site fraction. More...

class	AtomFracMonteSampler
	Sampler for atom fraction. More...

class	MonteSettings
	Settings for Monte Carlo calculations. More...

class	EquilibriumMonteSettings

struct	OccCandidate

class	OccSwap
	Store swap type, mutating sites, and info for keeping OccLocation up-to-date. More...

class	OccCandidateList

struct	Species
	Represents an indivisible molecule component. More...

struct	Mol
	Represents the occupant on a site. More...

struct	OccTransform

struct	SpeciesLocation

struct	SpeciesTraj

struct	OccEvent

class	OccLocation
	Stores data to enable efficient proposal and update of occupation mutation. More...

class	SiteExchanger

Typedefs
typedef const MonteCarlo *	ConstMonteCarloPtr
	const pointer to const MonteCarlo More...

typedef SiteMod< int >	OccMod
	An OccMod describes the change in occupation variable on a site. More...

typedef Index	size_type

Enumerations
enum class	ENSEMBLE { GrandCanonical , Canonical }
	Monte Carlo ensemble type. More...

enum class	METHOD { Metropolis , LTE1 }
	Monte Carlo method type. More...

enum class	SAMPLE_MODE { STEP , PASS }
	How often to sample runs. More...

enum class	DRIVE_MODE { INCREMENTAL , CUSTOM }
	How to change conditions. More...

enum class	ENUM_SAMPLE_MODE { ON_SAMPLE , ON_ACCEPT }
	How often to sample runs. More...

Functions
std::ostream &	operator<< (std::ostream &sout, const CanonicalConditions &cond)

DataFormatter< ConstMonteCarloPtr >	make_results_formatter (const Canonical &mc)
	Make a LTE results formatter. More...

jsonParser &	to_json (const CanonicalConditions &conditions, jsonParser &json)
	Store CanonicalConditions in JSON format. More...

void	from_json (CanonicalConditions &conditions, const PrimClex &primclex, const jsonParser &json)
	Read CanonicalConditions from JSON format. More...

std::ostream &	operator<< (std::ostream &sout, const GrandCanonicalConditions &cond)

DataFormatter< ConstMonteCarloPtr >	make_results_formatter (const GrandCanonical &mc)
	Make a LTE results formatter. More...

DataFormatter< ConstMonteCarloPtr >	make_lte_results_formatter (const GrandCanonical &mc, const double &phi_LTE1, const std::string &configname)
	Make a results formatter. More...

jsonParser &	to_json (const GrandCanonicalConditions &conditions, jsonParser &json)
	Store GrandCanonicalConditions in JSON format. More...

void	from_json (GrandCanonicalConditions &conditions, const PrimClex &primclex, const jsonParser &json)
	Read GrandCanonicalConditions from JSON format. More...

GenericDatumFormatter< double, ConstMonteCarloPtr >	GrandCanonicalLTEFormatter (const double &phi_LTE1)
	Print single spin flip LTE. More...

void	write_lte_results (const MonteSettings &settings, const GrandCanonical &mc, const double &phi_LTE1, const std::string &configname, Log &_log)
	Will create new file or append to existing results file the results of the latest run. More...

template<typename RunType >
bool	monte_carlo_step (RunType &monte_run)
	Perform a single monte carlo step, return true if accepted. More...

GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloMeanFormatter (std::string prop_name)
	Print mean property values: <prop_name> More...

GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloPrecFormatter (std::string prop_name)
	Print calculated precision of property values: prec(<prop_name>) More...

GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloCovFormatter (std::string prop_name1, std::string prop_name2)
	Print covariance: cov(prop_name1, prop_name2) More...

GenericDatumFormatter< bool, ConstMonteCarloPtr >	MonteCarloIsEquilibratedFormatter ()
	Print if equilibrated (not counting explicitly requested equilibration) More...

GenericDatumFormatter< bool, ConstMonteCarloPtr >	MonteCarloIsConvergedFormatter ()
	Print if converged. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloTFormatter ()
	Print Temperature. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloBetaFormatter ()
	Print Beta. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloParamChemPotFormatter (const MonteType &mc, int index)
	Print param_chem_pot(x) More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloChemPotFormatter (const MonteType &mc, int index)
	Print chem_pot(N) More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloCompFormatter (const MonteType &mc, int index)
	Print comp(x) More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloCompNFormatter (const MonteType &mc, int index)
	Print comp_n(N) More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloHeatCapacityFormatter ()
	Print heat capacity, 'heat_capacity'. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloSuscXFormatter (std::string comp_var_i, std::string comp_var_j)
	Print parametric susceptibility, 'susc_x(a,b)'. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloSuscNFormatter (std::string species_i, std::string species_j)
	Print susceptibility, 'susc_n(A,B)'. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloThermoChemSuscXFormatter (std::string comp_var_i)
	Print parametric thermo-chemical susceptibility, 'susc_x(S,a)'. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloThermoChemSuscNFormatter (std::string species_i)
	Print thermo-chemical susceptibility, 'susc_n(S,A)'. More...

GenericDatumFormatter< size_type, ConstMonteCarloPtr >	MonteCarloNEquilSamplesFormatter ()
	Print number of samples used for equilibration (not counting explicitly requested equilibration) More...

GenericDatumFormatter< size_type, ConstMonteCarloPtr >	MonteCarloNAvgSamplesFormatter ()
	Print number of samples used in calculating means. More...

GenericDatumFormatter< size_type, std::pair< ConstMonteCarloPtr, size_type > >	MonteCarloPassFormatter ()
	Print Pass number of observation. More...

GenericDatumFormatter< size_type, std::pair< ConstMonteCarloPtr, size_type > >	MonteCarloStepFormatter ()
	Print Step number of observation. More...

GenericDatumFormatter< double, std::pair< ConstMonteCarloPtr, size_type > >	MonteCarloObservationFormatter (std::string prop_name)
	Print value of observation. More...

GenericDatumFormatter< int, std::pair< ConstMonteCarloPtr, size_type > >	MonteCarloOccFormatter (size_type occ_index)
	Print value of a particular occupation variable. More...

DataFormatter< std::pair< ConstMonteCarloPtr, size_type > >	make_observation_formatter (const MonteCarlo &mc)
	Make a observation formatter. More...

DataFormatter< std::pair< ConstMonteCarloPtr, size_type > >	make_trajectory_formatter (const MonteCarlo &mc)
	Make a trajectory formatter. More...

template<typename MonteType >
void	write_results (const MonteSettings &settings, const MonteType &mc, Log &_log)
	Will create new file or append to existing file results of the latest run. More...

template<typename MonteType >
void	write_conditions_json (const MonteSettings &settings, const MonteType &mc, size_type cond_index, Log &_log)
	Write conditions to conditions.cond_index directory. More...

void	write_observations (const MonteSettings &settings, const MonteCarlo &mc, size_type cond_index, Log &_log)
	Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index. More...

void	write_trajectory (const MonteSettings &settings, const MonteCarlo &mc, size_type cond_index, Log &_log)
	Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index. More...

void	write_POSCAR_initial (const MonteCarlo &mc, size_type cond_index, Log &_log)
	For the initial state, write a POSCAR file. More...

void	write_POSCAR_final (const MonteCarlo &mc, size_type cond_index, Log &_log)
	For the final state, write a POSCAR file. More...

void	write_POSCAR_trajectory (const MonteCarlo &mc, size_type cond_index, Log &_log)
	For every snapshot taken, write a POSCAR file. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloSiteFracFormatter (const MonteType &mc, int index)
	Print site_frac(x) for any class MonteType with valid 'Eigen::VectorXd MonteType::comp_n'. More...

template<typename MonteType >
GenericDatumFormatter< double, ConstMonteCarloPtr >	MonteCarloAtomFracFormatter (const MonteType &mc, int index)
	Print atom_frac(X) for any class MonteType with valid 'Eigen::VectorXd MonteType::comp_n'. More...

bool	operator== (const jsonParser &json, const MonteSettings &settings)

bool	operator!= (const jsonParser &json, const MonteSettings &settings)

jsonParser &	to_json (const OccCandidate &cand, const Conversions &convert, jsonParser &json)

std::ostream &	operator<< (std::ostream &sout, std::pair< const OccCandidate &, const Conversions & > value)

jsonParser &	to_json (const OccSwap &swap, const Conversions &convert, jsonParser &json)

std::ostream &	operator<< (std::ostream &sout, std::pair< const OccSwap &, const Conversions & > value)

jsonParser &	to_json (const OccCandidateList &list, const Conversions &convert, jsonParser &json)

std::ostream &	operator<< (std::ostream &sout, std::pair< const OccCandidateList &, const Conversions & > value)

Clex	make_clex (PrimClex const &primclex, CanonicalSettings const &settings)

Clex	make_clex (PrimClex const &primclex, GrandCanonicalSettings const &settings)

double	covariance (const Eigen::VectorXd &X, const Eigen::VectorXd &Y, double mean)

Typedef Documentation

◆ ConstMonteCarloPtr

typedef const MonteCarlo * CASM::Monte::ConstMonteCarloPtr

const pointer to const MonteCarlo

Definition at line 15 of file CanonicalIO.hh.

◆ OccMod

typedef SiteMod<int> CASM::Monte::OccMod

An OccMod describes the change in occupation variable on a site.

Definition at line 64 of file DoFMod.hh.

◆ size_type

typedef Index CASM::Monte::size_type

Definition at line 11 of file MonteDefinitions.hh.

Enumeration Type Documentation

◆ DRIVE_MODE

enum CASM::Monte::DRIVE_MODE

strong

How to change conditions.

Enumerator
INCREMENTAL
CUSTOM

Definition at line 32 of file MonteDefinitions.hh.

◆ ENSEMBLE

enum CASM::Monte::ENSEMBLE

strong

Monte Carlo ensemble type.

Enumerator
GrandCanonical
Canonical

Definition at line 14 of file MonteDefinitions.hh.

◆ ENUM_SAMPLE_MODE

enum CASM::Monte::ENUM_SAMPLE_MODE

strong

How often to sample runs.

Enumerator
ON_SAMPLE
ON_ACCEPT

Definition at line 38 of file MonteDefinitions.hh.

◆ METHOD

enum CASM::Monte::METHOD

strong

Monte Carlo method type.

Enumerator
Metropolis
LTE1

Definition at line 20 of file MonteDefinitions.hh.

◆ SAMPLE_MODE

enum CASM::Monte::SAMPLE_MODE

strong

How often to sample runs.

Enumerator
STEP
PASS

Definition at line 26 of file MonteDefinitions.hh.

Function Documentation

◆ covariance()

double CASM::Monte::covariance	(	const Eigen::VectorXd &	X,
		const Eigen::VectorXd &	Y,
		double	mean
	)

Definition at line 159 of file MCData.cc.

◆ from_json() [1/2]

void CASM::Monte::from_json	(	CanonicalConditions &	conditions,
		const PrimClex &	primclex,
		const jsonParser &	json
	)

Read CanonicalConditions from JSON format.

Read GrandCanonicalConditions from JSON format.

{
  "temperature" : number,
  "tol: number,
  "comp" : {"a": number, "b": number, ...} // option 1: comp object
  "comp" : [number, number, ...] // option 2: comp array
  "comp_n" : {"A": number, "B": number, ...} // option 3: comp_n object
  "comp_n" : [number, number, ...] // option 2: comp_n array
}

Definition at line 137 of file CanonicalIO.cc.

◆ from_json() [2/2]

void CASM::Monte::from_json	(	GrandCanonicalConditions &	conditions,
		const PrimClex &	primclex,
		const jsonParser &	json
	)

Read GrandCanonicalConditions from JSON format.

{
  "temperature" : number,
  "tol: number,
  "param_chem_pot" : {"a": number, "b": number, ...}
}

Definition at line 262 of file GrandCanonicalIO.cc.

◆ GrandCanonicalLTEFormatter()

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::GrandCanonicalLTEFormatter ( const double & phi_LTE1 )

Print single spin flip LTE.

Definition at line 279 of file GrandCanonicalIO.cc.

◆ make_clex() [1/2]

Clex CASM::Monte::make_clex	(	PrimClex const &	primclex,
		CanonicalSettings const &	settings
	)

Definition at line 26 of file Canonical.cc.

◆ make_clex() [2/2]

Clex CASM::Monte::make_clex	(	PrimClex const &	primclex,
		GrandCanonicalSettings const &	settings
	)

Definition at line 32 of file GrandCanonical.cc.

◆ make_lte_results_formatter()

DataFormatter< ConstMonteCarloPtr > CASM::Monte::make_lte_results_formatter	(	const GrandCanonical &	mc,
		const double &	phi_LTE1,
		const std::string &	configname
	)

Make a results formatter.

Make a LTE results formatter.

Output data is:

T
phi_LTE
Beta
configname
gs_potential_energy
gs_formation_energy
param_chem_pot(a) ...
gs_comp(a) ...
gs_comp_n(a) ...

For JSON format is:

{ "key0":[...], "key1":[...], ... }

Definition at line 157 of file GrandCanonicalIO.cc.

◆ make_observation_formatter()

DataFormatter< std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::make_observation_formatter ( const MonteCarlo & mc )

Make a observation formatter.

For csv:

# Pass Step X1 X2 ...

For JSON:

{"Pass/Step":[...], "X":[...], ...}

Definition at line 223 of file MonteIO.cc.

◆ make_results_formatter() [1/2]

DataFormatter< ConstMonteCarloPtr > CASM::Monte::make_results_formatter ( const Canonical & mc )

Make a LTE results formatter.

Make a results formatter.

Output data is:

N_equil_samples
N_avg_samples
T
Beta
<potential_energy>, prec(<potential_energy>)
<formation_energy>, prec(<formation_energy>)
<comp(a)> prec(<comp(a)>) ...
<comp_n(a)> prec(<comp_n(a)>) ...
(other properties: correlations, atom_frac, site_frac, etc.)
heat_capacity

For JSON format is:

{ "key0":[...], "key1":[...], ... }

Definition at line 31 of file CanonicalIO.cc.

◆ make_results_formatter() [2/2]

DataFormatter< ConstMonteCarloPtr > CASM::Monte::make_results_formatter ( const GrandCanonical & mc )

Make a LTE results formatter.

Make a results formatter.

Output data is:

N_equil_samples
N_avg_samples
T
Beta
<potential_energy>, prec(<potential_energy>)
<formation_energy>, prec(<formation_energy>)
param_chem_pot(a) ...
<comp(a)> prec(<comp(a)>) ...
<comp_n(a)> prec(<comp_n(a)>) ...
(other properties: correlations, atom_frac, site_frac, etc.)
heat_capacity
susc_x(a,a), ...
susc_x(S,a), ...
susc_n(A,A), ...
susc_n(S,A), ...

For JSON format is:

{ "key0":[...], "key1":[...], ... }

Definition at line 36 of file GrandCanonicalIO.cc.

◆ make_trajectory_formatter()

DataFormatter< std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::make_trajectory_formatter ( const MonteCarlo & mc )

Make a trajectory formatter.

For csv:

Pass Step occ(0) occ(1) ...

For JSON:

{"Pass" : [...], "Step":[...], "occ":[[...]]}

Definition at line 246 of file MonteIO.cc.

◆ monte_carlo_step()

template<typename RunType >

bool CASM::Monte::monte_carlo_step ( RunType & monte_run )

Perform a single monte carlo step, return true if accepted.

Definition at line 450 of file MonteDriver_impl.hh.

◆ MonteCarloAtomFracFormatter()

template<typename MonteType >

GenericDatumFormatter<double, ConstMonteCarloPtr> CASM::Monte::MonteCarloAtomFracFormatter	(	const MonteType &	mc,
		int	index
	)

Print atom_frac(X) for any class MonteType with valid 'Eigen::VectorXd MonteType::comp_n'.

Definition at line 130 of file MonteIO_impl.hh.

◆ MonteCarloBetaFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloBetaFormatter ( )

Print Beta.

Print Beta for any class MonteType with valid 'double MonteType::conditions().beta()'.

Definition at line 36 of file MonteIO_impl.hh.

◆ MonteCarloChemPotFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloChemPotFormatter	(	const MonteType &	mc,
		int	index
	)

Print chem_pot(N)

Print chem_pot(N) for any class MonteType with valid 'double MonteType::conditions().chem_pot(index)'.

Definition at line 64 of file MonteIO_impl.hh.

◆ MonteCarloCompFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloCompFormatter	(	const MonteType &	mc,
		int	index
	)

Print comp(x)

Print comp(x) for any class MonteType with valid 'double MonteType::conditions().param_composition()(index)'.

Definition at line 79 of file MonteIO_impl.hh.

◆ MonteCarloCompNFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloCompNFormatter	(	const MonteType &	mc,
		int	index
	)

Print comp_n(N)

Print comp(x) for any class MonteType with valid 'double MonteType::conditions().mol_composition()(index)'.

Definition at line 96 of file MonteIO_impl.hh.

◆ MonteCarloCovFormatter()

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloCovFormatter	(	std::string	prop_name1,
		std::string	prop_name2
	)

Print covariance: cov(prop_name1, prop_name2)

Definition at line 96 of file MonteIO.cc.

◆ MonteCarloHeatCapacityFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloHeatCapacityFormatter ( )

Print heat capacity, 'heat_capacity'.

Heat capacity (per unit cell) = cov(potential_energy, potential_energy)*N/(k*T*T)

Definition at line 153 of file MonteIO_impl.hh.

◆ MonteCarloIsConvergedFormatter()

GenericDatumFormatter< bool, ConstMonteCarloPtr > CASM::Monte::MonteCarloIsConvergedFormatter ( )

Print if converged.

Definition at line 125 of file MonteIO.cc.

◆ MonteCarloIsEquilibratedFormatter()

GenericDatumFormatter< bool, ConstMonteCarloPtr > CASM::Monte::MonteCarloIsEquilibratedFormatter ( )

Print if equilibrated (not counting explicitly requested equilibration)

Definition at line 114 of file MonteIO.cc.

◆ MonteCarloMeanFormatter()

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloMeanFormatter ( std::string prop_name )

Print mean property values: <prop_name>

Definition at line 31 of file MonteIO.cc.

◆ MonteCarloNAvgSamplesFormatter()

GenericDatumFormatter< size_type, ConstMonteCarloPtr > CASM::Monte::MonteCarloNAvgSamplesFormatter ( )

Print number of samples used in calculating means.

Definition at line 148 of file MonteIO.cc.

◆ MonteCarloNEquilSamplesFormatter()

GenericDatumFormatter< size_type, ConstMonteCarloPtr > CASM::Monte::MonteCarloNEquilSamplesFormatter ( )

Print number of samples used for equilibration (not counting explicitly requested equilibration)

Definition at line 137 of file MonteIO.cc.

◆ MonteCarloObservationFormatter()

GenericDatumFormatter< double, std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::MonteCarloObservationFormatter ( std::string prop_name )

Print value of observation.

Definition at line 184 of file MonteIO.cc.

◆ MonteCarloOccFormatter()

GenericDatumFormatter< int, std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::MonteCarloOccFormatter ( size_type occ_index )

Print value of a particular occupation variable.

Definition at line 198 of file MonteIO.cc.

◆ MonteCarloParamChemPotFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloParamChemPotFormatter	(	const MonteType &	mc,
		int	index
	)

Print param_chem_pot(x)

Print param_chem_pot(x) for any class MonteType with valid 'double MonteType::conditions().param_chem_pot()(index)'.

Definition at line 49 of file MonteIO_impl.hh.

◆ MonteCarloPassFormatter()

GenericDatumFormatter< MonteCounter::size_type, std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::MonteCarloPassFormatter ( )

Print Pass number of observation.

Definition at line 160 of file MonteIO.cc.

◆ MonteCarloPrecFormatter()

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloPrecFormatter ( std::string prop_name )

Print calculated precision of property values: prec(<prop_name>)

Definition at line 49 of file MonteIO.cc.

◆ MonteCarloSiteFracFormatter()

template<typename MonteType >

GenericDatumFormatter<double, ConstMonteCarloPtr> CASM::Monte::MonteCarloSiteFracFormatter	(	const MonteType &	mc,
		int	index
	)

Print site_frac(x) for any class MonteType with valid 'Eigen::VectorXd MonteType::comp_n'.

Definition at line 113 of file MonteIO_impl.hh.

◆ MonteCarloStepFormatter()

GenericDatumFormatter< size_type, std::pair< ConstMonteCarloPtr, size_type > > CASM::Monte::MonteCarloStepFormatter ( )

Print Step number of observation.

Definition at line 172 of file MonteIO.cc.

◆ MonteCarloSuscNFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloSuscNFormatter	(	std::string	species_i,
		std::string	species_j
	)

Print susceptibility, 'susc_n(A,B)'.

Print parametric susceptibility, 'susc_x(a,b)'.

species_i: First species "A", "B", "C", ...
species_j: Second species "A", "B", "C", ...

Heat capacity (per unit cell) = cov(x_i, x_j)*N/(k*T)

Definition at line 210 of file MonteIO_impl.hh.

◆ MonteCarloSuscXFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloSuscXFormatter	(	std::string	comp_var_i,
		std::string	comp_var_j
	)

Print parametric susceptibility, 'susc_x(a,b)'.

comp_var_i: First parametric composition variable "a", "b", "c", ...
comp_var_j: Second parametric composition variable "a", "b", "c", ...

Heat capacity (per unit cell) = cov(x_i, x_j)*N/(k*T)

Definition at line 179 of file MonteIO_impl.hh.

◆ MonteCarloTFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloTFormatter ( )

Print Temperature.

Print Temperature for any class MonteType with valid 'double MonteType::conditions().temperature()'.

Definition at line 24 of file MonteIO_impl.hh.

◆ MonteCarloThermoChemSuscNFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloThermoChemSuscNFormatter ( std::string species_i )

Print thermo-chemical susceptibility, 'susc_n(S,A)'.

Definition at line 266 of file MonteIO_impl.hh.

◆ MonteCarloThermoChemSuscXFormatter()

template<typename MonteType >

GenericDatumFormatter< double, ConstMonteCarloPtr > CASM::Monte::MonteCarloThermoChemSuscXFormatter ( std::string comp_var_i )

Print parametric thermo-chemical susceptibility, 'susc_x(S,a)'.

species_i: First species "A", "B", "C", ...

thermo-chemical susceptibility (per unit cell) = cov(potential_energy, x_i)*N/(k*T)

Definition at line 242 of file MonteIO_impl.hh.

◆ operator!=()

bool CASM::Monte::operator!=	(	const jsonParser &	json,
		const MonteSettings &	settings
	)

inline

Definition at line 205 of file MonteSettings.hh.

◆ operator<<() [1/5]

std::ostream & CASM::Monte::operator<<	(	std::ostream &	sout,
		const CanonicalConditions &	cond
	)

Definition at line 153 of file CanonicalConditions.cc.

◆ operator<<() [2/5]

std::ostream & CASM::Monte::operator<<	(	std::ostream &	sout,
		const GrandCanonicalConditions &	cond
	)

Definition at line 177 of file GrandCanonicalConditions.cc.

◆ operator<<() [3/5]

std::ostream & CASM::Monte::operator<<	(	std::ostream &	sout,
		std::pair< const OccCandidate &, const Conversions & >	value
	)

Definition at line 37 of file OccCandidate.cc.

◆ operator<<() [4/5]

std::ostream & CASM::Monte::operator<<	(	std::ostream &	sout,
		std::pair< const OccCandidateList &, const Conversions & >	value
	)

Definition at line 164 of file OccCandidate.cc.

◆ operator<<() [5/5]

std::ostream & CASM::Monte::operator<<	(	std::ostream &	sout,
		std::pair< const OccSwap &, const Conversions & >	value
	)

Definition at line 54 of file OccCandidate.cc.

◆ operator==()

bool CASM::Monte::operator==	(	const jsonParser &	json,
		const MonteSettings &	settings
	)

inline

Definition at line 201 of file MonteSettings.hh.

◆ to_json() [1/5]

jsonParser & CASM::Monte::to_json	(	const CanonicalConditions &	conditions,
		jsonParser &	json
	)

Store CanonicalConditions in JSON format.

Store GrandCanonicalConditions in JSON format.

{
  "temperature" : number,
  "tol: number,
  "comp" : {"a": number, "b": number, ...},
  "comp_n" : {"A": number, "B": number, ...}
}

Definition at line 102 of file CanonicalIO.cc.

◆ to_json() [2/5]

jsonParser & CASM::Monte::to_json	(	const GrandCanonicalConditions &	conditions,
		jsonParser &	json
	)

Store GrandCanonicalConditions in JSON format.

{
  "temperature" : number,
  "tol: number,
  "param_chem_pot" : {"a": number, "b": number, ...}
}

Definition at line 237 of file GrandCanonicalIO.cc.

◆ to_json() [3/5]

jsonParser & CASM::Monte::to_json	(	const OccCandidate &	cand,
		const Conversions &	convert,
		jsonParser &	json
	)

Definition at line 29 of file OccCandidate.cc.

◆ to_json() [4/5]

jsonParser & CASM::Monte::to_json	(	const OccCandidateList &	list,
		const Conversions &	convert,
		jsonParser &	json
	)

Definition at line 138 of file OccCandidate.cc.

◆ to_json() [5/5]

jsonParser & CASM::Monte::to_json	(	const OccSwap &	swap,
		const Conversions &	convert,
		jsonParser &	json
	)

Definition at line 45 of file OccCandidate.cc.

◆ write_conditions_json()

template<typename MonteType >

void CASM::Monte::write_conditions_json	(	const MonteSettings &	settings,
		const MonteType &	mc,
		size_type	cond_index,
		Log &	_log
	)

Write conditions to conditions.cond_index directory.

Definition at line 338 of file MonteIO_impl.hh.

◆ write_lte_results()

void CASM::Monte::write_lte_results	(	const MonteSettings &	settings,
		const GrandCanonical &	mc,
		const double &	phi_LTE1,
		const std::string &	configname,
		Log &	_log
	)

Will create new file or append to existing results file the results of the latest run.

Definition at line 288 of file GrandCanonicalIO.cc.

◆ write_observations()

void CASM::Monte::write_observations	(	const MonteSettings &	settings,
		const MonteCarlo &	mc,
		size_type	cond_index,
		Log &	_log
	)

Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index.

Definition at line 260 of file MonteIO.cc.

◆ write_POSCAR_final()

void CASM::Monte::write_POSCAR_final	(	const MonteCarlo &	mc,
		size_type	cond_index,
		Log &	_log
	)

For the final state, write a POSCAR file.

The current naming convention is 'POSCAR.final'

Definition at line 458 of file MonteIO.cc.

◆ write_POSCAR_initial()

void CASM::Monte::write_POSCAR_initial	(	const MonteCarlo &	mc,
		size_type	cond_index,
		Log &	_log
	)

For the initial state, write a POSCAR file.

The current naming convention is 'POSCAR.initial'

Definition at line 429 of file MonteIO.cc.

◆ write_POSCAR_trajectory()

void CASM::Monte::write_POSCAR_trajectory	(	const MonteCarlo &	mc,
		size_type	cond_index,
		Log &	_log
	)

For every snapshot taken, write a POSCAR file.

The current naming convention is 'POSCAR.sample' POSCAR title comment is printed with "Sample: # Pass: # Step: #"

Definition at line 487 of file MonteIO.cc.

◆ write_results()

template<typename MonteType >

void CASM::Monte::write_results	(	const MonteSettings &	settings,
		const MonteType &	mc,
		Log &	_log
	)

Will create new file or append to existing file results of the latest run.

Will create new file or append to existing results file the results of the latest run.

Definition at line 290 of file MonteIO_impl.hh.

◆ write_trajectory()

void CASM::Monte::write_trajectory	(	const MonteSettings &	settings,
		const MonteCarlo &	mc,
		size_type	cond_index,
		Log &	_log
	)

Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index.

Also writes "occupation_key" file giving occupant index -> species for each prim basis site

For csv:

site_index occ_index_0 occ_index_1 ...
0          Ni          Al
1          Ni          -
...

For JSON:

[["A", "B"],["A" "C"], ... ]

Definition at line 325 of file MonteIO.cc.

Classes

Typedefs

Enumerations

Functions

Typedef Documentation

◆ ConstMonteCarloPtr

◆ OccMod

◆ size_type

Enumeration Type Documentation

◆ DRIVE_MODE

◆ ENSEMBLE

◆ ENUM_SAMPLE_MODE

◆ METHOD

◆ SAMPLE_MODE

Function Documentation

◆ covariance()

◆ from_json() [1/2]

◆ from_json() [2/2]

◆ GrandCanonicalLTEFormatter()

◆ make_clex() [1/2]

◆ make_clex() [2/2]

◆ make_lte_results_formatter()

◆ make_observation_formatter()

◆ make_results_formatter() [1/2]

◆ make_results_formatter() [2/2]

◆ make_trajectory_formatter()

◆ monte_carlo_step()

◆ MonteCarloAtomFracFormatter()

◆ MonteCarloBetaFormatter()

◆ MonteCarloChemPotFormatter()

◆ MonteCarloCompFormatter()

◆ MonteCarloCompNFormatter()

◆ MonteCarloCovFormatter()

◆ MonteCarloHeatCapacityFormatter()

◆ MonteCarloIsConvergedFormatter()

◆ MonteCarloIsEquilibratedFormatter()

◆ MonteCarloMeanFormatter()

◆ MonteCarloNAvgSamplesFormatter()

◆ MonteCarloNEquilSamplesFormatter()

◆ MonteCarloObservationFormatter()

◆ MonteCarloOccFormatter()

◆ MonteCarloParamChemPotFormatter()

◆ MonteCarloPassFormatter()

◆ MonteCarloPrecFormatter()

◆ MonteCarloSiteFracFormatter()

◆ MonteCarloStepFormatter()

◆ MonteCarloSuscNFormatter()

◆ MonteCarloSuscXFormatter()

◆ MonteCarloTFormatter()

◆ MonteCarloThermoChemSuscNFormatter()

◆ MonteCarloThermoChemSuscXFormatter()

◆ operator!=()

◆ operator<<() [1/5]

◆ operator<<() [2/5]

◆ operator<<() [3/5]

◆ operator<<() [4/5]

◆ operator<<() [5/5]

◆ operator==()

◆ to_json() [1/5]

◆ to_json() [2/5]

◆ to_json() [3/5]

◆ to_json() [4/5]

◆ to_json() [5/5]

◆ write_conditions_json()

◆ write_lte_results()

◆ write_observations()

◆ write_POSCAR_final()

◆ write_POSCAR_initial()

◆ write_POSCAR_trajectory()

◆ write_results()

◆ write_trajectory()