- Generated on Tue Mar 23 2021 14:16:51 for CASM by
1.9.1
|
CASM
1.1.0
A Clusters Approach to Statistical Mechanics
|
#include <boost/filesystem.hpp>#include <boost/filesystem/fstream.hpp>#include <boost/lexical_cast.hpp>#include <boost/tokenizer.hpp>#include <memory>#include <sstream>#include "casm/app/DirectoryStructure.hh"#include "casm/app/ProjectSettings.hh"#include "casm/basis_set/DoF.hh"#include "casm/casm_io/container/stream_io.hh"#include "casm/clex/ChemicalReference.hh"#include "casm/clex/ClexParamPack.hh"#include "casm/clex/Clexulator.hh"#include "casm/clex/CompositionConverter.hh"#include "casm/clex/ConfigDoFTools.hh"#include "casm/clex/Configuration_impl.hh"#include "casm/clex/ECIContainer.hh"#include "casm/clex/FillSupercell.hh"#include "casm/clex/MappedPropertiesTools.hh"#include "casm/clex/SimpleStructureTools.hh"#include "casm/clusterography/IntegralCluster.hh"#include "casm/crystallography/BasicStructure.hh"#include "casm/crystallography/IntegralCoordinateWithin.hh"#include "casm/crystallography/LinearIndexConverter.hh"#include "casm/crystallography/Molecule.hh"#include "casm/crystallography/SimpleStructure.hh"#include "casm/crystallography/SimpleStructureTools.hh"#include "casm/crystallography/Structure.hh"#include "casm/crystallography/SymTools.hh"#include "casm/database/ConfigDatabase.hh"#include "casm/database/ConfigDatabaseTools.hh"#include "casm/database/Named_impl.hh"#include "casm/database/ScelDatabase.hh"#include "casm/misc/CASM_Eigen_math.hh"#include "casm/strain/StrainConverter.hh"#include "casm/symmetry/PermuteIterator.hh"#include "casm/symmetry/SymTools.hh"Go to the source code of this file.
Namespaces | |
| CASM | |
| Main CASM namespace. | |
| CASM::DB | |
Functions | |
| Configuration | CASM::sub_configuration (std::shared_ptr< Supercell const > sub_scel_ptr, const Configuration &super_config, const UnitCell &origin=UnitCell(0, 0, 0)) |
| Returns the sub-configuration that fills a particular Supercell. More... | |
| Configuration | CASM::make_configuration (const PrimClex &primclex, std::string name) |
| Make Configuration from name string. More... | |
| Eigen::VectorXd | CASM::correlations (const Configuration &config, Clexulator const &clexulator) |
| Returns correlations using 'clexulator'. More... | |
| Eigen::VectorXd | CASM::corr_contribution (Index linear_unitcell_index, const Configuration &config, Clexulator const &clexulator) |
| Returns correlation contribution from a single unit cell, not normalized. More... | |
| Eigen::VectorXd | CASM::point_corr (Index linear_unitcell_index, Index neighbor_index, const Configuration &config, Clexulator const &clexulator) |
| Returns point correlations from a single site, normalized by cluster orbit size. More... | |
| Eigen::MatrixXd | CASM::gradcorrelations (const Configuration &config, Clexulator const &clexulator, DoFKey &key) |
| Returns gradient correlations using 'clexulator', with respect to DoF 'dof_type'. 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::energy (const Configuration &config) |
| Returns the energy, normalized per unit cell. More... | |
| double | CASM::energy_per_species (const Configuration &config) |
| Returns the 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... | |
| double | CASM::atomic_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::MatrixXd | CASM::relaxed_forces (const Configuration &_config) |
| relaxed forces of configuration, determined from DFT (eV/Angstr.), as a 3xN matrix More... | |
| double | CASM::rms_force (const Configuration &_config) |
| Root-mean-square forces of relaxed configurations, determined from DFT (eV/Angstr.) More... | |
| IntegralCluster | CASM::config_diff (const Configuration &_config1, const Configuration &_config2) |
| Returns an Integral Cluster representing the perturbed sites between the configs. More... | |
| Configuration | CASM::closest_setting (const Configuration &_config1, const Configuration &_config2) |
| Configuration | CASM::config_clip (const Configuration &_config, const Configuration &_bg, IntegralCluster &_clust) |
| Returns a Configuration with the sites in _clust clipped from _config and placed in _bg. 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 no symmetry transformation applied to _config will increase its lexicographic order More... | |
| bool | CASM::has_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_atomic_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) |
| Eigen::VectorXd | CASM::correlations (const ConfigDoF &configdof, const Supercell &scel, Clexulator const &clexulator) |
| Returns correlations using 'clexulator'. Supercell needs a correctly populated neighbor list. More... | |
| Eigen::VectorXd | CASM::corr_contribution (Index linear_unitcell_index, const ConfigDoF &configdof, const Supercell &scel, Clexulator const &clexulator) |
| Returns correlation contribution from a single unit cell, not normalized. More... | |
| Eigen::VectorXd | CASM::point_corr (Index linear_unitcell_index, Index neighbor_index, const ConfigDoF &configdof, const Supercell &scel, Clexulator const &clexulator) |
| Returns point correlations from a single site, normalized by cluster orbit size. More... | |
| Eigen::MatrixXd | CASM::gradcorrelations (const ConfigDoF &configdof, const Supercell &scel, Clexulator const &clexulator, DoFKey &key) |
| Returns gradient correlations using 'clexulator', with respect to DoF 'dof_type'. More... | |
| Eigen::VectorXi | CASM::num_each_molecule (const ConfigDoF &configdof, const Supercell &scel) |
| Returns num_each_molecule(molecule_type), where 'molecule_type' is ordered as Structure::get_struc_molecule() More... | |
| Eigen::VectorXd | CASM::comp_n (const ConfigDoF &configdof, const Supercell &scel) |
| Returns comp_n, the number of each molecule per primitive cell, ordered as Structure::get_struc_molecule() More... | |
1.9.1