#include <GrandCanonicalConditions.hh>

Detailed Description

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

Definition at line 17 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) 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)

void	set_param_chem_pot (Index ind, double in_chem_pot)

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

GrandCanonicalConditions	operator+ (const GrandCanonicalConditions &RHS) const

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

GrandCanonicalConditions	operator- (const GrandCanonicalConditions &RHS) const

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

Eigen::VectorXd	m_param_chem_pot

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

◆ GrandCanonicalConditions() [1/2]

CASM::Monte::GrandCanonicalConditions::GrandCanonicalConditions ( )

inline

Default constructor.

Definition at line 20 of file GrandCanonicalConditions.hh.

◆ GrandCanonicalConditions() [2/2]

CASM::Monte::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 18 of file GrandCanonicalConditions.cc.

Member Function Documentation

◆ beta()

double CASM::Monte::GrandCanonicalConditions::beta ( ) const

Definition at line 41 of file GrandCanonicalConditions.cc.

◆ exchange_chem_pot() [1/2]

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

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

chem_pot(curr)

Definition at line 43 of file GrandCanonicalConditions.cc.

◆ exchange_chem_pot() [2/2]

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

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

Definition at line 47 of file GrandCanonicalConditions.cc.

◆ operator!=()

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

Compare temperature and all chemical potentials to *this.

Definition at line 152 of file GrandCanonicalConditions.cc.

◆ operator+()

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

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

Definition at line 114 of file GrandCanonicalConditions.cc.

◆ operator+=()

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

Add temperature and all chemical potentials to *this.

Definition at line 103 of file GrandCanonicalConditions.cc.

◆ operator-()

GrandCanonicalConditions CASM::Monte::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.

◆ operator-=()

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

Subtract temperature and all chemical potentials to *this.

Definition at line 120 of file GrandCanonicalConditions.cc.

◆ operator/()

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

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

Definition at line 157 of file GrandCanonicalConditions.cc.

◆ operator==()

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

Compare temperature and all chemical potentials to *this.

Definition at line 136 of file GrandCanonicalConditions.cc.

◆ param_chem_pot() [1/2]

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

parametric chemical potential: dg/dcomp_x

Definition at line 52 of file GrandCanonicalConditions.cc.

◆ param_chem_pot() [2/2]

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

parametric chemical potential: dg/dcomp_x(index)

Definition at line 56 of file GrandCanonicalConditions.cc.

◆ primclex()

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

Definition at line 35 of file GrandCanonicalConditions.cc.

◆ set_param_chem_pot() [1/2]

void CASM::Monte::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 71 of file GrandCanonicalConditions.cc.

◆ set_param_chem_pot() [2/2]

void CASM::Monte::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 93 of file GrandCanonicalConditions.cc.

◆ set_temperature()

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

Set the temperature of the current grand canonical condition.

Definition at line 65 of file GrandCanonicalConditions.cc.

◆ temperature()

double CASM::Monte::GrandCanonicalConditions::temperature ( ) const

Definition at line 39 of file GrandCanonicalConditions.cc.

◆ tolerance()

double CASM::Monte::GrandCanonicalConditions::tolerance ( ) const

Definition at line 60 of file GrandCanonicalConditions.cc.

Member Data Documentation

◆ m_beta

double CASM::Monte::GrandCanonicalConditions::m_beta

protected

Inverse temperature. Includes Boltzmann term.

Definition at line 103 of file GrandCanonicalConditions.hh.

◆ m_chem_pot

Eigen::VectorXd CASM::Monte::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 107 of file GrandCanonicalConditions.hh.

◆ m_exchange_chem_pot

Eigen::MatrixXd CASM::Monte::GrandCanonicalConditions::m_exchange_chem_pot

protected

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

Definition at line 114 of file GrandCanonicalConditions.hh.

◆ m_param_chem_pot

Eigen::VectorXd CASM::Monte::GrandCanonicalConditions::m_param_chem_pot

protected

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

Definition at line 111 of file GrandCanonicalConditions.hh.

◆ m_primclex

const PrimClex* CASM::Monte::GrandCanonicalConditions::m_primclex

protected

Definition at line 97 of file GrandCanonicalConditions.hh.

◆ m_temperature

double CASM::Monte::GrandCanonicalConditions::m_temperature

protected

Temperature.

Definition at line 100 of file GrandCanonicalConditions.hh.

◆ m_tolerance

double CASM::Monte::GrandCanonicalConditions::m_tolerance

protected

Tolerance for comparison operators == and !=.

Definition at line 117 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

◆ GrandCanonicalConditions() [1/2]

◆ GrandCanonicalConditions() [2/2]

Member Function Documentation

◆ beta()

◆ exchange_chem_pot() [1/2]

◆ exchange_chem_pot() [2/2]

◆ operator!=()

◆ operator+()

◆ operator+=()

◆ operator-()

◆ operator-=()

◆ operator/()

◆ operator==()

◆ param_chem_pot() [1/2]

◆ param_chem_pot() [2/2]

◆ primclex()

◆ set_param_chem_pot() [1/2]

◆ set_param_chem_pot() [2/2]

◆ set_temperature()

◆ temperature()

◆ tolerance()

Member Data Documentation

◆ m_beta

◆ m_chem_pot

◆ m_exchange_chem_pot

◆ m_param_chem_pot

◆ m_primclex

◆ m_temperature

◆ m_tolerance