#include <map>
#include <memory>
#include "casm/clex/Calculable.hh"
#include "casm/clex/ConfigDoF.hh"
#include "casm/clex/ConfigurationTraits.hh"
#include "casm/clex/HasCanonicalForm.hh"
#include "casm/clex/HasSupercell.hh"
#include "casm/clusterography/ClusterDecl.hh"
#include "casm/crystallography/UnitCellCoord.hh"
#include "casm/database/Cache.hh"
#include "casm/database/Database.hh"
#include "casm/database/Named.hh"
#include "casm/misc/Comparisons.hh"
#include "casm/symmetry/PermuteIterator.hh"

Classes
class	CASM::Configuration

struct	CASM::ConfigInsertResult
	Holds results of Configuration::insert. More...

struct	CASM::RefToCanonicalPrim
	Operations that transform a canonical primitive configuration to any equivalent. More...

Namespaces
	CASM
	Main CASM namespace.

	CASM::xtal

Typedefs
using	CASM::ConfigCompare = GenericConfigCompare< Configuration, ConfigIsEquivalent >

typedef ConfigCanonicalForm< HasSupercell< Comparisons< Calculable< CRTPBase< Configuration > > > > >	CASM::ConfigurationBase

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::rms_force (const Configuration &_config)
	Root-mean-square forces of relaxed configurations, determined from DFT (eV/Angstr.) 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...

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::is_diff_trans_endpoint (const Configuration &_config)
	returns true if _config is an endpoint of any existing diff_trans_config More...

std::string	CASM::diff_trans_endpoint_of (const Configuration &_config)
	returns which diff_trans _config is an endpoint of 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)

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...

Classes

Namespaces

Typedefs

Functions