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CASM
AClustersApproachtoStatisticalMechanics
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CASM
AClustersApproachtoStatisticalMechanics
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#include "casm/clex/Configuration.hh"#include <sstream>#include "casm/clex/PrimClex.hh"#include "casm/clex/Supercell.hh"#include "casm/clex/Clexulator.hh"#include "casm/crystallography/jsonStruc.hh"#include "casm/clex/ECIContainer.hh"#include "casm/casm_io/VaspIO.hh"#include "casm/clex/ConfigIsEquivalent.hh"#include "casm/clex/ConfigCompare.hh"#include "casm/clex/ConfigIterator.hh"#include "casm/clex/ConfigIOSelected.hh"#include "casm/app/QueryHandler_impl.hh"Go to the source code of this file.
Namespaces | |
| CASM | |
| Main CASM namespace. | |
Functions | |
| template std::pair < config_dict_it_type, runtimelib_it_type > | CASM::load_query_plugins (const ProjectSettings &set, config_dict_it_type dict_it, runtimelib_it_type lib_it) |
| 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... | |
| 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) |
| std::ostream & | CASM::operator<< (std::ostream &sout, const Configuration &c) |
1.8.8