CASM::Monte Namespace Reference

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
struct	Mol
	Represents the occupant on a site. More...
struct	OccCandidate
class	OccCandidateList
	List of asym / species_index pairs indicating allowed variable occupation dof. More...
struct	OccEvent
class	OccLocation
	Stores data to enable efficient proposal and update of occupation mutation. More...
class	OccSwap
	Store swap type, mutating sites, and info for keeping OccLocation up-to-date. More...
struct	OccTransform
struct	SpecieLocation
struct	Species
	Represents an indivisible molecule component. More...
struct	SpecieTraj

Enumerations
enum	ENSEMBLE { ENSEMBLE::GrandCanonical, ENSEMBLE::Canonical }
	Monte Carlo ensemble type. More...
enum	METHOD { METHOD::Metropolis, METHOD::LTE1 }
	Monte Carlo method type. More...
enum	SAMPLE_MODE { SAMPLE_MODE::STEP, SAMPLE_MODE::PASS }
	How often to sample runs. More...
enum	DRIVE_MODE { DRIVE_MODE::INCREMENTAL, DRIVE_MODE::CUSTOM }
	How to change conditions. More...
enum	ENUM_SAMPLE_MODE { ENUM_SAMPLE_MODE::ON_SAMPLE, ENUM_SAMPLE_MODE::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...
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)
std::string	_help ()

Enumeration Type Documentation

enum CASM::Monte::DRIVE_MODE

strong

How to change conditions.

Enumerator
INCREMENTAL
CUSTOM

Definition at line 36 of file MonteDefinitions.hh.

enum CASM::Monte::ENSEMBLE

strong

Monte Carlo ensemble type.

Enumerator
GrandCanonical
Canonical

Definition at line 11 of file MonteDefinitions.hh.

enum CASM::Monte::ENUM_SAMPLE_MODE

strong

How often to sample runs.

Enumerator
ON_SAMPLE
ON_ACCEPT

Definition at line 43 of file MonteDefinitions.hh.

enum CASM::Monte::METHOD

strong

Monte Carlo method type.

Enumerator
Metropolis
LTE1

Definition at line 20 of file MonteDefinitions.hh.

enum CASM::Monte::SAMPLE_MODE

strong

How often to sample runs.

Enumerator
STEP
PASS

Definition at line 28 of file MonteDefinitions.hh.

Function Documentation

std::string CASM::Monte::_help

(

)

Definition at line 8 of file CanonicalSettings.cc.

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.

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 32 of file CanonicalIO.cc.

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

Definition at line 27 of file OccCandidate.cc.

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

Definition at line 50 of file OccCandidate.cc.

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

Definition at line 152 of file CanonicalConditions.cc.

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

Definition at line 156 of file OccCandidate.cc.

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.

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

Definition at line 11 of file OccCandidate.cc.

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

Definition at line 33 of file OccCandidate.cc.

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

Definition at line 133 of file OccCandidate.cc.