#include <GrandCanonicalEvent.hh>

Detailed Description

Data structure for storing information regarding a proposed grand canonical Monte Carlo event.

Definition at line 15 of file GrandCanonicalEvent.hh.

Public Types
typedef Index	size_type

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

	GrandCanonicalEvent (size_type Nspecies, size_type Ncorr)
	Constructor. More...

void	set_dEf (double dE)
	Set the change in (extensive) formation energy associated with this event. More...

double	dEf () const
	Return change in (extensive) formation energy associated with this event. More...

Eigen::VectorXl &	dN ()
	Access change in number of species per supercell. Order as in CompositionConverter::components(). More...

const Eigen::VectorXl &	dN () const
	const Access change in number of species per supercell. Order as in CompositionConverter::components(). More...

void	set_dN (size_type species_type_index, long int dn)
	Set the change in number of species in supercell. Order as in CompositionConverter::components(). More...

long int	dN (size_type species_type_index) const
	Return change in number of species in supercell. Order as in CompositionConverter::components(). More...

void	set_dEpot (double dpot_nrg)
	Set change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i) More...

double	dEpot () const
	Return change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i) More...

Eigen::VectorXd &	dCorr ()
	Access the changes in (extensive) correlations associated with this event. More...

const Eigen::VectorXd &	dCorr () const
	const Access the changes in (extensive) correlations associated with this event More...

OccMod &	occupational_change ()
	Access the occupational modification for this event. More...

const OccMod &	occupational_change () const
	const Access the occupational modification for this event More...

Private Attributes
Eigen::VectorXd	m_dCorr
	Change in (extensive) correlations due to this event. More...

double	m_dEf
	Change in (extensive) formation energy due to this event. More...

double	m_dEpot
	Change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i) More...

Eigen::VectorXl	m_dN
	Change in number of each species in supercell due to this event. The order is determined by primclex.get_param_comp().get_components() More...

OccMod	m_occ_mod
	The ConfigDoF modification performed by this event. More...

Member Typedef Documentation

◆ size_type

typedef Index CASM::Monte::GrandCanonicalEvent::size_type

Definition at line 17 of file GrandCanonicalEvent.hh.

Constructor & Destructor Documentation

◆ GrandCanonicalEvent() [1/2]

CASM::Monte::GrandCanonicalEvent::GrandCanonicalEvent ( )

inline

Default constructor.

Definition at line 20 of file GrandCanonicalEvent.hh.

◆ GrandCanonicalEvent() [2/2]

CASM::Monte::GrandCanonicalEvent::GrandCanonicalEvent	(	size_type	Nspecies,
		size_type	Ncorr
	)

inline

Constructor.

Parameters

Nspecies	The number of different molecular species in this calculation (use CompositionConverter::components().size())
Ncorr	The total number of correlations that could be calculated (use Clexulator::corr_size)

Definition at line 104 of file GrandCanonicalEvent.hh.

Member Function Documentation

◆ dCorr() [1/2]

Eigen::VectorXd & CASM::Monte::GrandCanonicalEvent::dCorr ( )

inline

Access the changes in (extensive) correlations associated with this event.

Access the changes in correlations associated with this event.

Definition at line 144 of file GrandCanonicalEvent.hh.

◆ dCorr() [2/2]

const Eigen::VectorXd & CASM::Monte::GrandCanonicalEvent::dCorr ( ) const

inline

const Access the changes in (extensive) correlations associated with this event

const Access the changes in correlations associated with this event

Definition at line 147 of file GrandCanonicalEvent.hh.

◆ dEf()

double CASM::Monte::GrandCanonicalEvent::dEf ( ) const

inline

Return change in (extensive) formation energy associated with this event.

Return change in total (formation) energy associated with this event.

Definition at line 112 of file GrandCanonicalEvent.hh.

◆ dEpot()

double CASM::Monte::GrandCanonicalEvent::dEpot ( ) const

inline

Return change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)

Return change in potential energy: dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)

Definition at line 141 of file GrandCanonicalEvent.hh.

◆ dN() [1/3]

Eigen::VectorXl & CASM::Monte::GrandCanonicalEvent::dN ( )

inline

Access change in number of species per supercell. Order as in CompositionConverter::components().

Access change in number of all species (extensive). Order as in CompositionConverter::components().

Definition at line 116 of file GrandCanonicalEvent.hh.

◆ dN() [2/3]

const Eigen::VectorXl & CASM::Monte::GrandCanonicalEvent::dN ( ) const

inline

const Access change in number of species per supercell. Order as in CompositionConverter::components().

const Access change in number of all species (extensive). Order as in CompositionConverter::components().

Definition at line 120 of file GrandCanonicalEvent.hh.

◆ dN() [3/3]

long int CASM::Monte::GrandCanonicalEvent::dN ( size_type species_type_index ) const

inline

Return change in number of species in supercell. Order as in CompositionConverter::components().

Return change in number of species (extensive) described by size_type. Order as in CompositionConverter::components().

Definition at line 131 of file GrandCanonicalEvent.hh.

◆ occupational_change() [1/2]

OccMod & CASM::Monte::GrandCanonicalEvent::occupational_change ( )

inline

Access the occupational modification for this event.

Definition at line 152 of file GrandCanonicalEvent.hh.

◆ occupational_change() [2/2]

const OccMod & CASM::Monte::GrandCanonicalEvent::occupational_change ( ) const

inline

const Access the occupational modification for this event

Definition at line 155 of file GrandCanonicalEvent.hh.

◆ set_dEf()

void CASM::Monte::GrandCanonicalEvent::set_dEf ( double dE )

inline

Set the change in (extensive) formation energy associated with this event.

Set the change in total (formation) energy associated with this event.

Definition at line 109 of file GrandCanonicalEvent.hh.

◆ set_dEpot()

void CASM::Monte::GrandCanonicalEvent::set_dEpot ( double dpot_nrg )

inline

Set change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)

Set the change in potential energy: dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)

Definition at line 137 of file GrandCanonicalEvent.hh.

◆ set_dN()

void CASM::Monte::GrandCanonicalEvent::set_dN	(	size_type	species_type_index,
		long int	dn
	)

inline

Set the change in number of species in supercell. Order as in CompositionConverter::components().

Set the change in number of species (extensive) described by size_type. Order as in CompositionConverter::components().

Definition at line 124 of file GrandCanonicalEvent.hh.

Member Data Documentation

◆ m_dCorr

Eigen::VectorXd CASM::Monte::GrandCanonicalEvent::m_dCorr

private

Change in (extensive) correlations due to this event.

Definition at line 79 of file GrandCanonicalEvent.hh.

◆ m_dEf

double CASM::Monte::GrandCanonicalEvent::m_dEf

private

Change in (extensive) formation energy due to this event.

Definition at line 82 of file GrandCanonicalEvent.hh.

◆ m_dEpot

double CASM::Monte::GrandCanonicalEvent::m_dEpot

private

Change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)

Definition at line 86 of file GrandCanonicalEvent.hh.

◆ m_dN

Eigen::VectorXl CASM::Monte::GrandCanonicalEvent::m_dN

private

Change in number of each species in supercell due to this event. The order is determined by primclex.get_param_comp().get_components()

Definition at line 91 of file GrandCanonicalEvent.hh.

◆ m_occ_mod

OccMod CASM::Monte::GrandCanonicalEvent::m_occ_mod

private

The ConfigDoF modification performed by this event.

Definition at line 94 of file GrandCanonicalEvent.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/grand_canonical/GrandCanonicalEvent.hh

Detailed Description

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ size_type

Constructor & Destructor Documentation

◆ GrandCanonicalEvent() [1/2]

◆ GrandCanonicalEvent() [2/2]

Member Function Documentation

◆ dCorr() [1/2]

◆ dCorr() [2/2]

◆ dEf()

◆ dEpot()

◆ dN() [1/3]

◆ dN() [2/3]

◆ dN() [3/3]

◆ occupational_change() [1/2]

◆ occupational_change() [2/2]

◆ set_dEf()

◆ set_dEpot()

◆ set_dN()

Member Data Documentation

◆ m_dCorr

◆ m_dEf

◆ m_dEpot

◆ m_dN

◆ m_occ_mod