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CASM
AClustersApproachtoStatisticalMechanics
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CASM
AClustersApproachtoStatisticalMechanics
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#include <map>#include "casm/external/boost.hh"#include "casm/misc/Comparisons.hh"#include "casm/misc/cloneable_ptr.hh"#include "casm/container/Array.hh"#include "casm/container/LinearAlgebra.hh"#include "casm/symmetry/PermuteIterator.hh"#include "casm/clex/Properties.hh"#include "casm/clex/Correlation.hh"#include "casm/clusterography/Orbitree.hh"#include "casm/clex/ConfigDoF.hh"#include "casm/clex/ConfigIterator.hh"Go to the source code of this file.
Classes | |
| singleton | CASM::ConfigIterator< ConfigType, PrimClexType > |
| singleton | CASM::ConfigSelection< IsConst > |
| struct | CASM::QueryTraits< DataObject > |
| struct | CASM::QueryTraits< Configuration > |
| struct | CASM::ConfigInsertResult |
| Holds results of Configuration::insert. More... | |
| class | CASM::Configuration |
| A Configuration represents the values of all degrees of freedom in a Supercell. More... | |
| class | CASM::FillSupercell |
Namespaces | |
| CASM | |
| Main CASM namespace. | |
| CASM::ConfigIO | |
| Contains ConfigIO classes and functions. | |
Functions | |
| Configuration & | CASM::apply (const PermuteIterator &it, Configuration &config) |
| Configuration | CASM::sub_configuration (Supercell &sub_scel, const Configuration &super_config, const UnitCell &origin) |
| Returns the sub-configuration that fills a particular Supercell. More... | |
| Configuration | CASM::make_configuration (PrimClex &primclex, std::string name) |
| Make Configuration from name string. More... | |
| Correlation | CASM::correlations (const Configuration &config, Clexulator &clexulator) |
| Returns correlations using 'clexulator'. More... | |
| Eigen::VectorXd | CASM::comp (const Configuration &config) |
| Returns parametric composition, as calculated using PrimClex::param_comp. More... | |
| Eigen::VectorXd | CASM::comp_n (const Configuration &config) |
| Returns the composition, as number of each species per unit cell. More... | |
| double | CASM::n_vacancy (const Configuration &config) |
| Returns the vacancy composition, as number per unit cell. More... | |
| double | CASM::n_species (const Configuration &config) |
| Returns the total number species per unit cell. More... | |
| Eigen::VectorXd | CASM::species_frac (const Configuration &config) |
| Returns the composition as species fraction, with [Va] = 0.0, in the order of Structure::get_struc_molecule. More... | |
| Eigen::VectorXd | CASM::site_frac (const Configuration &config) |
| Returns the composition as site fraction, in the order of Structure::get_struc_molecule. More... | |
| double | CASM::relaxed_energy (const Configuration &config) |
| Returns the relaxed energy, normalized per unit cell. More... | |
| double | CASM::relaxed_energy_per_species (const Configuration &config) |
| Returns the relaxed energy, normalized per species. More... | |
| double | CASM::reference_energy (const Configuration &config) |
| Returns the reference energy, normalized per unit cell. More... | |
| double | CASM::reference_energy_per_species (const Configuration &config) |
| Returns the reference energy, normalized per species. More... | |
| double | CASM::formation_energy (const Configuration &config) |
| Returns the formation energy, normalized per unit cell. More... | |
| double | CASM::formation_energy_per_species (const Configuration &config) |
| Returns the formation energy, normalized per species. More... | |
| double | CASM::clex_formation_energy (const Configuration &config) |
| Returns the formation energy, normalized per unit cell. More... | |
| double | CASM::clex_formation_energy_per_species (const Configuration &config) |
| Returns the formation energy, normalized per species. More... | |
| bool | CASM::is_calculated (const Configuration &config) |
| Return true if all current properties have been been calculated for the configuration. More... | |
| double | CASM::rms_force (const Configuration &_config) |
| Root-mean-square forces of relaxed configurations, determined from DFT (eV/Angstr.) More... | |
| double | CASM::basis_deformation (const Configuration &_config) |
| Cost function that describes the degree to which basis sites have relaxed. More... | |
| double | CASM::lattice_deformation (const Configuration &_config) |
| Cost function that describes the degree to which lattice has relaxed. More... | |
| double | CASM::volume_relaxation (const Configuration &_config) |
| Change in volume due to relaxation, expressed as the ratio V/V_0. More... | |
| double | CASM::relaxed_magmom (const Configuration &_config) |
| Returns the relaxed magnetic moment, normalized per unit cell. More... | |
| double | CASM::relaxed_magmom_per_species (const Configuration &_config) |
| Returns the relaxed magnetic moment, normalized per species. More... | |
| Eigen::VectorXd | CASM::relaxed_mag_basis (const Configuration &_config) |
| Returns the relaxed magnetic moment of each basis site. More... | |
| Eigen::VectorXd | CASM::relaxed_mag (const Configuration &_config) |
| Returns the relaxed magnetic moment for each molecule. More... | |
| bool | CASM::is_primitive (const Configuration &_config) |
| returns true if _config describes primitive cell of the configuration it describes More... | |
| bool | CASM::is_canonical (const Configuration &_config) |
| returns true if _config no symmetry transformation applied to _config will increase its lexicographic order More... | |
| std::string | CASM::calc_status (const Configuration &_config) |
| Status of calculation. More... | |
| std::string | CASM::failure_type (const Configuration &_config) |
| bool | CASM::has_relaxed_energy (const Configuration &_config) |
| bool | CASM::has_reference_energy (const Configuration &_config) |
| bool | CASM::has_formation_energy (const Configuration &_config) |
| bool | CASM::has_rms_force (const Configuration &_config) |
| bool | CASM::has_basis_deformation (const Configuration &_config) |
| bool | CASM::has_lattice_deformation (const Configuration &_config) |
| bool | CASM::has_volume_relaxation (const Configuration &_config) |
| bool | CASM::has_relaxed_magmom (const Configuration &_config) |
| bool | CASM::has_relaxed_mag_basis (const Configuration &_config) |
| bool | CASM::has_calc_status (const Configuration &_config) |
| bool | CASM::has_failure_type (const Configuration &_config) |
| std::ostream & | CASM::operator<< (std::ostream &sout, const Configuration &c) |
| void | CASM::reset_properties (Configuration &_config) |
1.8.8