CASM
1.1.0
A Clusters Approach to Statistical Mechanics
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#include <CanonicalConditions.hh>
Conditions for a Canonical run: Temperature Composition Tolerance (for comparing conditions)
Definition at line 21 of file CanonicalConditions.hh.
Public Member Functions | |
CanonicalConditions () | |
Default constructor. More... | |
CanonicalConditions (const PrimClex &_primclex, double _temperature, const Eigen::VectorXd &_param_comp, double _tol) | |
Constructor. More... | |
const PrimClex & | primclex () const |
double | temperature () const |
double | beta () const |
Eigen::VectorXd | param_composition () const |
parametric composition: comp_x More... | |
double | param_composition (Index index) const |
parametric composition: dcomp_x(index) More... | |
Eigen::VectorXd | mol_composition () const |
mol composition: comp_n More... | |
double | mol_composition (Index index) const |
mol composition: comp_n(index) More... | |
double | tolerance () const |
void | set_temperature (double in_temp) |
Set the temperature of the current grand canonical condition. More... | |
void | set_param_composition (const Eigen::VectorXd &in_param_comp) |
Set parametric composition. More... | |
void | set_param_composition (Index ind, double in_param_comp) |
Set a single parametric composition by specifying an index and a value. More... | |
CanonicalConditions & | operator+= (const CanonicalConditions &RHS) |
Add temperature and all chemical potentials to *this. More... | |
CanonicalConditions | operator+ (const CanonicalConditions &RHS) const |
CanonicalConditions & | operator-= (const CanonicalConditions &RHS) |
Subtract temperature and all chemical potentials to *this. More... | |
CanonicalConditions | operator- (const CanonicalConditions &RHS) const |
bool | operator== (const CanonicalConditions &RHS) const |
Compare temperature and all chemical potentials to *this. More... | |
bool | operator!= (const CanonicalConditions &RHS) const |
Compare temperature and all chemical potentials to *this. More... | |
int | operator/ (const CanonicalConditions &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_param_composition |
Vector of the param composition. More... | |
double | m_tolerance |
Tolerance for comparison operators == and !=. More... | |
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Default constructor.
Definition at line 24 of file CanonicalConditions.hh.
CASM::Monte::CanonicalConditions::CanonicalConditions | ( | const PrimClex & | _primclex, |
double | _temperature, | ||
const Eigen::VectorXd & | _param_comp, | ||
double | _tol | ||
) |
Constructor.
_primclex | PrimClex |
_temperature | in K |
_param_comp | Parametric composition |
_tol | tolerance for comparing conditions |
_primclex | PrimClex |
_temperature | in K |
_param_chem_pot | Parametric composition chemical potential |
_tol | tolerance for comparing conditions |
Definition at line 19 of file CanonicalConditions.cc.
double CASM::Monte::CanonicalConditions::beta | ( | ) | const |
Definition at line 41 of file CanonicalConditions.cc.
Eigen::VectorXd CASM::Monte::CanonicalConditions::mol_composition | ( | ) | const |
mol composition: comp_n
Definition at line 54 of file CanonicalConditions.cc.
double CASM::Monte::CanonicalConditions::mol_composition | ( | Index | index | ) | const |
mol composition: comp_n(index)
Definition at line 59 of file CanonicalConditions.cc.
bool CASM::Monte::CanonicalConditions::operator!= | ( | const CanonicalConditions & | RHS | ) | const |
Compare temperature and all chemical potentials to *this.
Definition at line 129 of file CanonicalConditions.cc.
CanonicalConditions CASM::Monte::CanonicalConditions::operator+ | ( | const CanonicalConditions & | RHS | ) | const |
Add temperature and all chemical potentials together and return a new Condition
Definition at line 97 of file CanonicalConditions.cc.
CanonicalConditions & CASM::Monte::CanonicalConditions::operator+= | ( | const CanonicalConditions & | RHS | ) |
Add temperature and all chemical potentials to *this.
Definition at line 89 of file CanonicalConditions.cc.
CanonicalConditions CASM::Monte::CanonicalConditions::operator- | ( | const CanonicalConditions & | RHS | ) | const |
Subtract temperature and all chemical potentials together and return a new Condition
Definition at line 111 of file CanonicalConditions.cc.
CanonicalConditions & CASM::Monte::CanonicalConditions::operator-= | ( | const CanonicalConditions & | RHS | ) |
Subtract temperature and all chemical potentials to *this.
Definition at line 103 of file CanonicalConditions.cc.
int CASM::Monte::CanonicalConditions::operator/ | ( | const CanonicalConditions & | RHS_inc | ) | const |
Divide ALL parameters and return the greatest number in absolute value.
Definition at line 133 of file CanonicalConditions.cc.
bool CASM::Monte::CanonicalConditions::operator== | ( | const CanonicalConditions & | RHS | ) | const |
Compare temperature and all chemical potentials to *this.
Definition at line 116 of file CanonicalConditions.cc.
Eigen::VectorXd CASM::Monte::CanonicalConditions::param_composition | ( | ) | const |
parametric composition: comp_x
Definition at line 44 of file CanonicalConditions.cc.
double CASM::Monte::CanonicalConditions::param_composition | ( | Index | index | ) | const |
parametric composition: dcomp_x(index)
Definition at line 49 of file CanonicalConditions.cc.
const PrimClex & CASM::Monte::CanonicalConditions::primclex | ( | ) | const |
Definition at line 37 of file CanonicalConditions.cc.
void CASM::Monte::CanonicalConditions::set_param_composition | ( | const Eigen::VectorXd & | in_param_comp | ) |
Set parametric composition.
Definition at line 75 of file CanonicalConditions.cc.
void CASM::Monte::CanonicalConditions::set_param_composition | ( | Index | ind, |
double | in_param_comp | ||
) |
Set a single parametric composition by specifying an index and a value.
Definition at line 81 of file CanonicalConditions.cc.
void CASM::Monte::CanonicalConditions::set_temperature | ( | double | in_temp | ) |
Set the temperature of the current grand canonical condition.
Definition at line 68 of file CanonicalConditions.cc.
double CASM::Monte::CanonicalConditions::temperature | ( | ) | const |
Definition at line 39 of file CanonicalConditions.cc.
double CASM::Monte::CanonicalConditions::tolerance | ( | ) | const |
Definition at line 63 of file CanonicalConditions.cc.
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Inverse temperature. Includes Boltzmann term.
Definition at line 104 of file CanonicalConditions.hh.
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Vector of the param composition.
Definition at line 107 of file CanonicalConditions.hh.
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Definition at line 98 of file CanonicalConditions.hh.
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Temperature.
Definition at line 101 of file CanonicalConditions.hh.
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Tolerance for comparison operators == and !=.
Definition at line 110 of file CanonicalConditions.hh.