#include <GrandCanonicalConditions.hh>

Detailed Description

Conditions for a Grand Canonical run: Temperature Chemical potential Tolerance (for comparing conditions)

Definition at line 15 of file GrandCanonicalConditions.hh.

Public Member Functions
	GrandCanonicalConditions ()
	Default constructor. More...

	GrandCanonicalConditions (const PrimClex &_primclex, double _temperature, const Eigen::VectorXd &_param_chem_pot, double _tol)
	Constructor. More...

const PrimClex &	primclex () const

double	temperature () const

double	beta () const

Eigen::MatrixXd	exchange_chem_pot () const
	matrix of exchange chemical potential, M(new, curr) = chem_pot(new) - chem_pot(curr) More...

double	exchange_chem_pot (Index index_new, Index index_curr) const
	exchange chemical potential: chem_pot(new) - chem_pot(curr) More...

Eigen::VectorXd	param_chem_pot () const
	parametric chemical potential: dg/dcomp_x More...

double	param_chem_pot (Index index) const
	parametric chemical potential: dg/dcomp_x(index) More...

double	tolerance () const

void	set_temperature (double in_temp)
	Set the temperature of the current grand canonical condition. More...

void	set_param_chem_pot (const Eigen::VectorXd &in_chem_pot)
	Set all the parametric chemical potentials of the current grand canonical condition. More...

void	set_param_chem_pot (Index ind, double in_chem_pot)
	Set a single parametric chemical potential by specifying an index and a value. More...

GrandCanonicalConditions &	operator+= (const GrandCanonicalConditions &RHS)
	Add temperature and all chemical potentials to *this. More...

GrandCanonicalConditions	operator+ (const GrandCanonicalConditions &RHS) const
	Add temperature and all chemical potentials together and return a new Condition. More...

GrandCanonicalConditions &	operator-= (const GrandCanonicalConditions &RHS)
	Subtract temperature and all chemical potentials to *this. More...

GrandCanonicalConditions	operator- (const GrandCanonicalConditions &RHS) const
	Subtract temperature and all chemical potentials together and return a new Condition. More...

bool	operator== (const GrandCanonicalConditions &RHS) const
	Compare temperature and all chemical potentials to *this. More...

bool	operator!= (const GrandCanonicalConditions &RHS) const
	Compare temperature and all chemical potentials to *this. More...

int	operator/ (const GrandCanonicalConditions &RHS_inc) const
	Divide ALL parameters and return the greatest number in absolute value. More...

Protected Attributes
const PrimClex *	m_primclex

double	m_temperature
	Temperature. More...

double	m_beta
	Inverse temperature. Includes Boltzmann term. More...

Eigen::VectorXd	m_chem_pot
	Vector of the 'atomic' chemical potentials for each species. Ordered as primclex.get_param_comp().get_components() More...

Eigen::VectorXd	m_param_chem_pot
	Vector of the parametric chemical potentials conjugate to the parametric compositions. More...

Eigen::MatrixXd	m_exchange_chem_pot
	Matrix(i,j) of chem_pot(i) - chem_pot(j) More...

double	m_tolerance
	Tolerance for comparison operators == and !=. More...

Constructor & Destructor Documentation

CASM::GrandCanonicalConditions::GrandCanonicalConditions ( )

inline

Default constructor.

Definition at line 19 of file GrandCanonicalConditions.hh.

CASM::GrandCanonicalConditions::GrandCanonicalConditions	(	const PrimClex &	_primclex,
		double	_temperature,
		const Eigen::VectorXd &	_param_chem_pot,
		double	_tol
	)

Constructor.

Parameters

_primclex	PrimClex
_temperature	in K
_param_chem_pot	Parametric composition chemical potential
_tol	tolerance for comparing conditions

Definition at line 17 of file GrandCanonicalConditions.cc.

Member Function Documentation

double CASM::GrandCanonicalConditions::beta ( ) const

Definition at line 45 of file GrandCanonicalConditions.cc.

Eigen::MatrixXd CASM::GrandCanonicalConditions::exchange_chem_pot ( ) const

matrix of exchange chemical potential, M(new, curr) = chem_pot(new) - chem_pot(curr)

Definition at line 49 of file GrandCanonicalConditions.cc.

double CASM::GrandCanonicalConditions::exchange_chem_pot	(	Index	index_new,
		Index	index_curr
	)		const

exchange chemical potential: chem_pot(new) - chem_pot(curr)

Definition at line 53 of file GrandCanonicalConditions.cc.

bool CASM::GrandCanonicalConditions::operator!= ( const GrandCanonicalConditions & RHS ) const

Compare temperature and all chemical potentials to *this.

Definition at line 149 of file GrandCanonicalConditions.cc.

GrandCanonicalConditions CASM::GrandCanonicalConditions::operator+ ( const GrandCanonicalConditions & RHS ) const

Add temperature and all chemical potentials together and return a new Condition.

Definition at line 116 of file GrandCanonicalConditions.cc.

GrandCanonicalConditions & CASM::GrandCanonicalConditions::operator+= ( const GrandCanonicalConditions & RHS )

Add temperature and all chemical potentials to *this.

Definition at line 106 of file GrandCanonicalConditions.cc.

GrandCanonicalConditions CASM::GrandCanonicalConditions::operator- ( const GrandCanonicalConditions & RHS ) const

Subtract temperature and all chemical potentials together and return a new Condition.

Definition at line 131 of file GrandCanonicalConditions.cc.

GrandCanonicalConditions & CASM::GrandCanonicalConditions::operator-= ( const GrandCanonicalConditions & RHS )

Subtract temperature and all chemical potentials to *this.

Definition at line 121 of file GrandCanonicalConditions.cc.

int CASM::GrandCanonicalConditions::operator/ ( const GrandCanonicalConditions & RHS_inc ) const

Divide ALL parameters and return the greatest number in absolute value.

Definition at line 153 of file GrandCanonicalConditions.cc.

bool CASM::GrandCanonicalConditions::operator== ( const GrandCanonicalConditions & RHS ) const

Compare temperature and all chemical potentials to *this.

Definition at line 135 of file GrandCanonicalConditions.cc.

Eigen::VectorXd CASM::GrandCanonicalConditions::param_chem_pot ( ) const

parametric chemical potential: dg/dcomp_x

Definition at line 57 of file GrandCanonicalConditions.cc.

double CASM::GrandCanonicalConditions::param_chem_pot ( Index index ) const

parametric chemical potential: dg/dcomp_x(index)

Definition at line 61 of file GrandCanonicalConditions.cc.

const PrimClex & CASM::GrandCanonicalConditions::primclex ( ) const

Definition at line 37 of file GrandCanonicalConditions.cc.

void CASM::GrandCanonicalConditions::set_param_chem_pot ( const Eigen::VectorXd & in_chem_pot )

Set all the parametric chemical potentials of the current grand canonical condition.

Definition at line 78 of file GrandCanonicalConditions.cc.

void CASM::GrandCanonicalConditions::set_param_chem_pot	(	Index	ind,
		double	in_chem_pot
	)

Set a single parametric chemical potential by specifying an index and a value.

Definition at line 97 of file GrandCanonicalConditions.cc.

void CASM::GrandCanonicalConditions::set_temperature ( double in_temp )

Set the temperature of the current grand canonical condition.

Definition at line 72 of file GrandCanonicalConditions.cc.

double CASM::GrandCanonicalConditions::temperature ( ) const

Definition at line 41 of file GrandCanonicalConditions.cc.

double CASM::GrandCanonicalConditions::tolerance ( ) const

Definition at line 65 of file GrandCanonicalConditions.cc.

Member Data Documentation

double CASM::GrandCanonicalConditions::m_beta

protected

Inverse temperature. Includes Boltzmann term.

Definition at line 100 of file GrandCanonicalConditions.hh.

Eigen::VectorXd CASM::GrandCanonicalConditions::m_chem_pot

protected

Vector of the 'atomic' chemical potentials for each species. Ordered as primclex.get_param_comp().get_components()

Definition at line 103 of file GrandCanonicalConditions.hh.

Eigen::MatrixXd CASM::GrandCanonicalConditions::m_exchange_chem_pot

protected

Matrix(i,j) of chem_pot(i) - chem_pot(j)

Definition at line 109 of file GrandCanonicalConditions.hh.

Eigen::VectorXd CASM::GrandCanonicalConditions::m_param_chem_pot

protected

Vector of the parametric chemical potentials conjugate to the parametric compositions.

Definition at line 106 of file GrandCanonicalConditions.hh.

const PrimClex* CASM::GrandCanonicalConditions::m_primclex

protected

Definition at line 94 of file GrandCanonicalConditions.hh.

double CASM::GrandCanonicalConditions::m_temperature

protected

Temperature.

Definition at line 97 of file GrandCanonicalConditions.hh.

double CASM::GrandCanonicalConditions::m_tolerance

protected

Tolerance for comparison operators == and !=.

Definition at line 112 of file GrandCanonicalConditions.hh.

The documentation for this class was generated from the following files:

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/grand_canonical/GrandCanonicalConditions.hh
/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/grand_canonical/GrandCanonicalConditions.cc

Detailed Description

Public Member Functions

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation