CASM::Monte::CanonicalEvent Class Reference

#include <CanonicalEvent.hh>

Detailed Description

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

Definition at line 14 of file CanonicalEvent.hh.

Public Member Functions
	CanonicalEvent ()
	Default constructor. More...
	CanonicalEvent (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...
const Eigen::VectorXl &	dN () const
	const Access change in number of species per supercell. Zeros, size of CompositionConverter::components(). More...
long int	dN (size_type species_type_index) const
	Return change in number of species in supercell. Zeros, size of CompositionConverter::components(). More...
double	dEpot () const
	Return change in (extensive) potential energy, dEpot = dEf. 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...
OccEvent &	occ_event ()
	Access the data describing this event. More...
const OccEvent &	occ_event () const
	const Access the data describing 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...
Eigen::VectorXl	m_dN
	Change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i) More...
OccEvent	m_occ_event
	The modifications performed by this event. More...

Constructor & Destructor Documentation

CanonicalEvent() [1/2]

CASM::Monte::CanonicalEvent::CanonicalEvent ( )

inline

Default constructor.

Definition at line 17 of file CanonicalEvent.hh.

CanonicalEvent() [2/2]

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

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 13 of file CanonicalEvent.cc.

Member Function Documentation

dCorr() [1/2]

Eigen::VectorXd & CASM::Monte::CanonicalEvent::dCorr

(

)

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

Access the changes in correlations associated with this event.

Definition at line 36 of file CanonicalEvent.cc.

dCorr() [2/2]

const Eigen::VectorXd & CASM::Monte::CanonicalEvent::dCorr

(

)

const

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

const Access the changes in correlations associated with this event

Definition at line 39 of file CanonicalEvent.cc.

dEf()

double CASM::Monte::CanonicalEvent::dEf

(

)

const

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

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

Definition at line 20 of file CanonicalEvent.cc.

dEpot()

double CASM::Monte::CanonicalEvent::dEpot

(

)

const

Return change in (extensive) potential energy, dEpot = dEf.

Return change in potential energy: dEpot = dEf.

Definition at line 33 of file CanonicalEvent.cc.

dN() [1/2]

const Eigen::VectorXl & CASM::Monte::CanonicalEvent::dN

(

)

const

const Access change in number of species per supercell. Zeros, size of CompositionConverter::components().

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

Definition at line 24 of file CanonicalEvent.cc.

dN() [2/2]

long int CASM::Monte::CanonicalEvent::dN

(

size_type

species_type_index

)

const

Return change in number of species in supercell. Zeros, size of CompositionConverter::components().

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

Definition at line 28 of file CanonicalEvent.cc.

occ_event() [1/2]

OccEvent & CASM::Monte::CanonicalEvent::occ_event

(

)

Access the data describing this event.

Definition at line 42 of file CanonicalEvent.cc.

occ_event() [2/2]

const OccEvent & CASM::Monte::CanonicalEvent::occ_event

(

)

const

const Access the data describing this event

Definition at line 45 of file CanonicalEvent.cc.

set_dEf()

void CASM::Monte::CanonicalEvent::set_dEf

(

double

dE

)

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 17 of file CanonicalEvent.cc.

Member Data Documentation

m_dCorr

Eigen::VectorXd CASM::Monte::CanonicalEvent::m_dCorr

private

Change in (extensive) correlations due to this event.

Definition at line 63 of file CanonicalEvent.hh.

m_dEf

double CASM::Monte::CanonicalEvent::m_dEf

private

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

Definition at line 66 of file CanonicalEvent.hh.

m_dN

Eigen::VectorXl CASM::Monte::CanonicalEvent::m_dN

private

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

Change in number of each species in supercell due to this event. Zeros, size of primclex.get_param_comp().get_components()

Definition at line 74 of file CanonicalEvent.hh.

m_occ_event

OccEvent CASM::Monte::CanonicalEvent::m_occ_event

private

The modifications performed by this event.

Definition at line 77 of file CanonicalEvent.hh.

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

• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/monte_carlo/canonical/CanonicalEvent.hh
• /Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/src/casm/monte_carlo/canonical/CanonicalEvent.cc