Path Integral Quantum Monte Carlo

The base class from which all specific potentials are derived from. More...
#include <potential.h>
Public Member Functions  
PotentialBase ()  
Constructor.  
virtual  ~PotentialBase () 
Destructor.  
virtual double  V (const dVec &) 
The potential.  
virtual double  V (const dVec &, const dVec &) 
The effective potential for the pair product approximation.  
virtual dVec  gradV (const dVec &) 
The gradient of the potential.  
virtual double  grad2V (const dVec &) 
Grad^2 of the potential.  
virtual double  dVdlambda (const dVec &, const dVec &) 
The derivative of the effective potential with respect to lambda and tau.  
virtual double  dVdtau (const dVec &, const dVec &) 
virtual Array< dVec, 1 >  initialConfig (const Container *, MTRand &, const int) 
Default Initial configuration of particles. More...  
void  output (const double) 
A debug method that output's the potential to a supplied separation. More...  
virtual Array< double, 1 >  getExcLen () 
Array to hold data elements. More...  
Public Attributes  
double  tailV 
Tail correction factor.  
Protected Member Functions  
double  deltaSeparation (double sep1, double sep2) const 
Return the minimum image difference for 1D separations.  
The base class from which all specific potentials are derived from.
This class contains methods which return the actual value of the potential, an effective potential related to the pair product approximation, one which returns the gradient of the potential and a final one which generates a sensible initial particle configuration. We require knowledge of both the interaction as well as external potential to run the simulation.
Definition at line 32 of file potential.h.

virtual 
Array to hold data elements.
Initialize getExcLen method.
This is only used for Gasparini potential, could probably be better.
Reimplemented in Gasparini_1_Potential.
Definition at line 135 of file potential.cpp.

virtual 
Default Initial configuration of particles.
Return an initial particle configuration.
The default version creates a list of particle positions in an equally spaced grid.
Reimplemented in GrapheneLUTPotential, GraphenePotential, Gasparini_1_Potential, FixedAzizPotential, LJHourGlassPotential, LJCylinderPotential, PlatedLJCylinderPotential, and HarmonicPotential.
Definition at line 41 of file potential.cpp.
void PotentialBase::output  (  const double  maxSep  ) 
A debug method that output's the potential to a supplied separation.
Ouptut the potential.
For use during comparison and debugging, we output the potential out to a supplied separation.
maxSep  the maximum separation 
Definition at line 106 of file potential.cpp.