CASM  1.1.0
A Clusters Approach to Statistical Mechanics
CanonicalEvent.cc
Go to the documentation of this file.
2 
3 namespace CASM {
4 namespace Monte {
5 
14  : m_dCorr(Eigen::VectorXd(Ncorr)), m_dN(Eigen::VectorXl::Zero(Nspecies)) {}
15 
17 void CanonicalEvent::set_dEf(double dEf) { m_dEf = dEf; }
18 
20 double CanonicalEvent::dEf() const { return m_dEf; }
21 
24 const Eigen::VectorXl &CanonicalEvent::dN() const { return m_dN; }
25 
28 long int CanonicalEvent::dN(size_type species_type_index) const {
29  return m_dN(species_type_index);
30 }
31 
33 double CanonicalEvent::dEpot() const { return m_dEf; }
34 
37 
39 const Eigen::VectorXd &CanonicalEvent::dCorr() const { return m_dCorr; }
40 
43 
46 
47 } // namespace Monte
48 } // namespace CASM
CanonicalEvent()
Default constructor.
double dEpot() const
Return change in (extensive) potential energy, dEpot = dEf.
double dEf() const
Return change in (extensive) formation energy associated with this event.
void set_dEf(double dE)
Set the change in (extensive) formation energy associated with this event.
Eigen::VectorXd & dCorr()
Access the changes in (extensive) correlations associated with this event.
double m_dEf
Change in (extensive) formation energy due to this event.
Eigen::VectorXd m_dCorr
Change in (extensive) correlations due to this event.
OccEvent & occ_event()
Access the data describing this event.
const Eigen::VectorXl & dN() const
const Access change in number of species per supercell. Zeros, size of CompositionConverter::componen...
OccEvent m_occ_event
The modifications performed by this event.
Eigen::VectorXl m_dN
Change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i)
Main CASM namespace.
Definition: APICommand.hh:8
Eigen::VectorXd VectorXd
Matrix< long int, Dynamic, 1 > VectorXl
Definition: eigen.hh:15