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CASM
AClustersApproachtoStatisticalMechanics
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CASM
AClustersApproachtoStatisticalMechanics
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#include <string>#include "casm/CASM_global_definitions.hh"#include "casm/monte_carlo/MonteSampler.hh"#include "casm/monte_carlo/MonteCounter.hh"Go to the source code of this file.
Classes | |
| class | CASM::MonteCarloDirectoryStructure |
| singleton | CASM::GenericDatumFormatter< ValueType, DataObject > |
| A DatumFormatter that returns a value of specified type, via functions that may be specified at runtime. More... | |
| singleton | CASM::DataFormatter< _DataObject > |
| Extract data from objects of 'DataObject' class. More... | |
| struct | CASM::CovEvaluator |
| Functor to help evaluate covariance. More... | |
Namespaces | |
| CASM | |
| Main CASM namespace. | |
Functions | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloMeanFormatter (std::string prop_name) |
| Print mean property values: <prop_name> More... | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloPrecFormatter (std::string prop_name) |
| Print calculated precision of property values: prec(<prop_name>) More... | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloCovFormatter (std::string prop_name1, std::string prop_name2) |
| Print covariance: cov(prop_name1, prop_name2) More... | |
| GenericDatumFormatter< bool, ConstMonteCarloPtr > | CASM::MonteCarloIsEquilibratedFormatter () |
| Print if equilibrated (not counting explicitly requested equilibration) More... | |
| GenericDatumFormatter< bool, ConstMonteCarloPtr > | CASM::MonteCarloIsConvergedFormatter () |
| Print if converged. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloTFormatter () |
| Print Temperature. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloBetaFormatter () |
| Print Beta. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloParamChemPotFormatter (const MonteType &mc, int index) |
| Print param_chem_pot(x) More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloChemPotFormatter (const MonteType &mc, int index) |
| Print chem_pot(N) More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloCompFormatter (const MonteType &mc, int index) |
| Print comp(x) More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloCompNFormatter (const MonteType &mc, int index) |
| Print comp_n(N) More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloHeatCapacityFormatter () |
| Print heat capacity, 'heat_capacity'. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::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 > | CASM::MonteCarloSuscNFormatter (std::string species_i, std::string species_j) |
| Print susceptibility, 'susc_n(A,B)'. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloThermoChemSuscXFormatter (std::string comp_var_i) |
| Print parametric thermo-chemical susceptibility, 'susc_x(S,a)'. More... | |
| template<typename MonteType > | |
| GenericDatumFormatter< double, ConstMonteCarloPtr > | CASM::MonteCarloThermoChemSuscNFormatter (std::string species_i) |
| Print thermo-chemical susceptibility, 'susc_n(S,A)'. More... | |
| GenericDatumFormatter < MonteSampler::size_type, ConstMonteCarloPtr > | CASM::MonteCarloNEquilSamplesFormatter () |
| Print number of samples used for equilibration (not counting explicitly requested equilibration) More... | |
| GenericDatumFormatter < MonteSampler::size_type, ConstMonteCarloPtr > | CASM::MonteCarloNAvgSamplesFormatter () |
| Print number of samples used in calculating means. More... | |
| GenericDatumFormatter < MonteCounter::size_type, std::pair< ConstMonteCarloPtr, Index > > | CASM::MonteCarloPassFormatter () |
| Print Pass number of observation. More... | |
| GenericDatumFormatter < MonteCounter::size_type, std::pair< ConstMonteCarloPtr, Index > > | CASM::MonteCarloStepFormatter () |
| Print Step number of observation. More... | |
| GenericDatumFormatter< double, std::pair< ConstMonteCarloPtr, Index > > | CASM::MonteCarloObservationFormatter (std::string prop_name) |
| Print value of observation. More... | |
| GenericDatumFormatter< int, std::pair< ConstMonteCarloPtr, Index > > | CASM::MonteCarloOccFormatter (Index occ_index) |
| Print value of a particular occupation variable. More... | |
| DataFormatter< std::pair < ConstMonteCarloPtr, Index > > | CASM::make_observation_formatter (const MonteCarlo &mc) |
| Make a observation formatter. More... | |
| DataFormatter< std::pair < ConstMonteCarloPtr, Index > > | CASM::make_trajectory_formatter (const MonteCarlo &mc) |
| Make a trajectory formatter. More... | |
| template<typename MonteType > | |
| void | CASM::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 | CASM::write_conditions_json (const MonteSettings &settings, const MonteType &mc, Index cond_index, Log &_log) |
| Write conditions to conditions.cond_index directory. More... | |
| void | CASM::write_observations (const MonteSettings &settings, const MonteCarlo &mc, Index cond_index, Log &_log) |
| Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index. More... | |
| void | CASM::write_trajectory (const MonteSettings &settings, const MonteCarlo &mc, Index cond_index, Log &_log) |
| Will create (and possibly overwrite) new file with all observations from run with conditions.cond_index. More... | |
| void | CASM::write_POSCAR_initial (const MonteCarlo &mc, Index cond_index, Log &_log) |
| For the initial state, write a POSCAR file. More... | |
| void | CASM::write_POSCAR_final (const MonteCarlo &mc, Index cond_index, Log &_log) |
| For the final state, write a POSCAR file. More... | |
| void | CASM::write_POSCAR_trajectory (const MonteCarlo &mc, Index cond_index, Log &_log) |
| For every snapshot taken, write a POSCAR file. More... | |
1.8.8