CASM
AClustersApproachtoStatisticalMechanics
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Modules
CanonicalEvent.hh
Go to the documentation of this file.
1 #ifndef CASM_Monte_CanonicalEvent_HH
2 #define CASM_Monte_CanonicalEvent_HH
3 
4 #include "casm/external/Eigen/Dense"
7 
8 namespace CASM {
9  namespace Monte {
10 
13 
14  public:
15 
16  typedef Index size_type;
17 
20 
26  CanonicalEvent(size_type Nspecies, size_type Ncorr);
27 
28 
30  void set_dEf(double dE);
31 
33  double dEf() const;
34 
35 
37  const Eigen::VectorXl &dN() const;
38 
40  long int dN(size_type species_type_index) const;
41 
42 
44  double dEpot() const;
45 
48 
50  const Eigen::VectorXd &dCorr() const;
51 
52 
55 
57  const OccEvent &occ_event() const;
58 
59 
60  private:
61 
64 
66  double m_dEf;
67 
69  // double m_dEpot; == m_dEf
70 
74 
77 
78  };
79  }
80 }
81 
82 #endif
Eigen::VectorXd m_dCorr
Change in (extensive) correlations due to this event.
CanonicalEvent()
Default constructor.
void set_dEf(double dE)
Set the change in (extensive) formation energy associated with this event.
const Eigen::VectorXl & dN() const
const Access change in number of species per supercell. Zeros, size of CompositionConverter::componen...
Main CASM namespace.
Definition: complete.cpp:8
double dEpot() const
Return change in (extensive) potential energy, dEpot = dEf.
double dEf() const
Return change in (extensive) formation energy associated with this event.
OccEvent & occ_event()
Access the data describing this event.
Eigen::VectorXd & dCorr()
Access the changes in (extensive) correlations associated with this event.
EigenIndex Index
For long integer indexing:
Eigen::VectorXl m_dN
Change in (extensive) potential energy, dEpot = dEf - sum_i(Nunit * param_chem_pot_i * dcomp_x_i) ...
Matrix< long int, Dynamic, 1 > VectorXl
Eigen::VectorXd VectorXd
Data structure for storing information regarding a proposed grand canonical Monte Carlo event...
double m_dEf
Change in (extensive) formation energy due to this event.
OccEvent m_occ_event
The modifications performed by this event.