Detailed Description

A Configuration represents the values of all degrees of freedom in a Supercell.

Modules
	Configuration Enumerators
	Enumerates Configuration.

	ConfigIsEquivalent
	Methods for comparing Configurations (with the same Supercell)

Classes
class	CASM::ConfigDoF
	A container class for the different degrees of freedom a Configuration might have. More...

class	CASM::ConfigMapper

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

Enumerations
enum	CASM::ConfigMapper::NullInitializer { CASM::ConfigMapper::null_initializer }

enum	CASM::ConfigMapper::Options { CASM::ConfigMapper::none = 0, CASM::ConfigMapper::rotate = (1u << 0), CASM::ConfigMapper::strict = (1u << 1), CASM::ConfigMapper::robust = (1u << 2) }

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)

Enumeration Type Documentation

enum CASM::ConfigMapper::NullInitializer

Enumerator
null_initializer

Definition at line 20 of file ConfigMapping.hh.

enum CASM::ConfigMapper::Options

Enumerator
none
rotate
strict
robust

Definition at line 21 of file ConfigMapping.hh.

Function Documentation

Configuration & CASM::apply	(	const PermuteIterator &	it,
		Configuration &	config
	)

Definition at line 1383 of file Configuration.cc.

double CASM::basis_deformation ( const Configuration & _config )

Cost function that describes the degree to which basis sites have relaxed.

Definition at line 1676 of file Configuration.cc.

std::string CASM::calc_status ( const Configuration & _config )

inline

Status of calculation.

Definition at line 758 of file Configuration.hh.

double CASM::clex_formation_energy ( const Configuration & config )

Returns the formation energy, normalized per unit cell.

Definition at line 1637 of file Configuration.cc.

double CASM::clex_formation_energy_per_species ( const Configuration & config )

Returns the formation energy, normalized per species.

Returns the formation energy, normalized per unit cell.

Definition at line 1656 of file Configuration.cc.

Eigen::VectorXd CASM::comp ( const Configuration & config )

Returns parametric composition, as calculated using PrimClex::param_comp.

Definition at line 1562 of file Configuration.cc.

Eigen::VectorXd CASM::comp_n ( const Configuration & config )

Returns the composition, as number of each species per unit cell.

Definition at line 1567 of file Configuration.cc.

Correlation CASM::correlations	(	const Configuration &	config,
		Clexulator &	clexulator
	)

Returns correlations using 'clexulator'.

Definition at line 1557 of file Configuration.cc.

std::string CASM::failure_type ( const Configuration & _config )

inline

Definition at line 764 of file Configuration.hh.

double CASM::formation_energy ( const Configuration & config )

Returns the formation energy, normalized per unit cell.

Definition at line 1625 of file Configuration.cc.

double CASM::formation_energy_per_species ( const Configuration & config )

Returns the formation energy, normalized per species.

Currently, this is really a Molecule fraction

Definition at line 1632 of file Configuration.cc.

bool CASM::has_basis_deformation ( const Configuration & _config )

Definition at line 1737 of file Configuration.cc.

bool CASM::has_calc_status ( const Configuration & _config )

inline

Definition at line 787 of file Configuration.hh.

bool CASM::has_failure_type ( const Configuration & _config )

inline

Definition at line 792 of file Configuration.hh.

bool CASM::has_formation_energy ( const Configuration & _config )

Definition at line 1729 of file Configuration.cc.

bool CASM::has_lattice_deformation ( const Configuration & _config )

Definition at line 1741 of file Configuration.cc.

bool CASM::has_reference_energy ( const Configuration & _config )

Definition at line 1724 of file Configuration.cc.

bool CASM::has_relaxed_energy ( const Configuration & _config )

Definition at line 1720 of file Configuration.cc.

bool CASM::has_relaxed_mag_basis ( const Configuration & _config )

Definition at line 1753 of file Configuration.cc.

bool CASM::has_relaxed_magmom ( const Configuration & _config )

Definition at line 1749 of file Configuration.cc.

bool CASM::has_rms_force ( const Configuration & _config )

Definition at line 1733 of file Configuration.cc.

bool CASM::has_volume_relaxation ( const Configuration & _config )

Definition at line 1745 of file Configuration.cc.

bool CASM::is_calculated ( const Configuration & config )

Return true if all current properties have been been calculated for the configuration.

Definition at line 1661 of file Configuration.cc.

bool CASM::is_canonical ( const Configuration & _config )

returns true if _config no symmetry transformation applied to _config will increase its lexicographic order

Definition at line 1716 of file Configuration.cc.

bool CASM::is_primitive ( const Configuration & _config )

returns true if _config describes primitive cell of the configuration it describes

Definition at line 1711 of file Configuration.cc.

double CASM::lattice_deformation ( const Configuration & _config )

Cost function that describes the degree to which lattice has relaxed.

Definition at line 1681 of file Configuration.cc.

Configuration CASM::make_configuration	(	PrimClex &	primclex,
		std::string	name
	)

Make Configuration from name string.

Expects one of the following formats:

$CANON_SCELNAME/$CANON_INDEX
- For canonical forms, whether primitive or not
- Must exist already in config list
$PRIM_SCELNAME/$PRIM_CANON_INDEX.equiv.$FG_PERM.$TRANS_PERM
- For primitive, but non-canonical forms
- Primitive canonical form must exist already in config list
- Applies PermuteIterator(FG_PERM, TRANS_PERM) to primitive canonical configuration
$CANON_SCELNAME.$PRIM_FG_OP1/super.$PRIM_FG_OP2.$PRIM_SCELNAME/$PRIM_CANON_INDEX.equiv.$FG_PERM.$TRANS_PERM
- For non-primitive non-canonical forms
- Primitive canonical form must exist already in config list
- Supercell SCELNAME must exist already in supercell list
- Applies PermuteIterator(FG_PERM, TRANS_PERM) to primitive canonical configuration
- Then applies prim Structure factor group op with index PRIM_FG_OP and fills the supercell SCELNAME

Definition at line 1482 of file Configuration.cc.

double CASM::n_species ( const Configuration & config )

Returns the total number species per unit cell.

Equivalent to

comp_n(config).sum() - n_vacancy(config)

Definition at line 1582 of file Configuration.cc.

double CASM::n_vacancy ( const Configuration & config )

Returns the vacancy composition, as number per unit cell.

Definition at line 1572 of file Configuration.cc.

std::ostream & CASM::operator<<	(	std::ostream &	sout,
		const Configuration &	c
	)

Definition at line 1894 of file Configuration.cc.

double CASM::reference_energy ( const Configuration & config )

Returns the reference energy, normalized per unit cell.

Definition at line 1613 of file Configuration.cc.

double CASM::reference_energy_per_species ( const Configuration & config )

Returns the reference energy, normalized per species.

Currently, this is per Molecule

Definition at line 1620 of file Configuration.cc.

double CASM::relaxed_energy ( const Configuration & config )

Returns the relaxed energy, normalized per unit cell.

Definition at line 1603 of file Configuration.cc.

double CASM::relaxed_energy_per_species ( const Configuration & config )

Returns the relaxed energy, normalized per species.

Definition at line 1608 of file Configuration.cc.

Eigen::VectorXd CASM::relaxed_mag ( const Configuration & _config )

Returns the relaxed magnetic moment for each molecule.

Definition at line 1706 of file Configuration.cc.

Eigen::VectorXd CASM::relaxed_mag_basis ( const Configuration & _config )

Returns the relaxed magnetic moment of each basis site.

Returns the relaxed magnetic moment at each basis site.

Definition at line 1701 of file Configuration.cc.

double CASM::relaxed_magmom ( const Configuration & _config )

Returns the relaxed magnetic moment, normalized per unit cell.

Definition at line 1691 of file Configuration.cc.

double CASM::relaxed_magmom_per_species ( const Configuration & _config )

Returns the relaxed magnetic moment, normalized per species.

Definition at line 1696 of file Configuration.cc.

void CASM::reset_properties ( Configuration & _config )

inline

Definition at line 834 of file Configuration.hh.

double CASM::rms_force ( const Configuration & _config )

Root-mean-square forces of relaxed configurations, determined from DFT (eV/Angstr.)

Definition at line 1671 of file Configuration.cc.

Eigen::VectorXd CASM::site_frac ( const Configuration & config )

Returns the composition as site fraction, in the order of Structure::get_struc_molecule.

Definition at line 1598 of file Configuration.cc.

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.

Currently, this is really a Molecule fraction

Definition at line 1589 of file Configuration.cc.

Configuration CASM::sub_configuration	(	Supercell &	sub_scel,
		const Configuration &	super_config,
		const UnitCell &	origin
	)

Returns the sub-configuration that fills a particular Supercell.

Parameters

sub_scel	The Supercell of the sub-configuration
super_config	The super-configuration
origin	The UnitCell indicating the which unit cell in the super-configuration is the origin in sub-configuration

Copies DoF from the super-configuration directly into the sub-configuration

Definition at line 1397 of file Configuration.cc.

double CASM::volume_relaxation ( const Configuration & _config )

Change in volume due to relaxation, expressed as the ratio V/V_0.

Definition at line 1686 of file Configuration.cc.

Detailed Description

Modules

Classes

Enumerations

Functions

Enumeration Type Documentation

Function Documentation