Creating walkers

From Zori Wiki

 <?xml version="1.0"?>
 <Walk>
   <Simulation>
   <WalkType Type="CreateWalkers">
   <Create WalkersPerProcessor="XXXX" TargetEnergy="XXXX" Tolerance="XXXX" />
   </WalkType>
 </Simulation>
 <Parameters>
     <Dimensions Dimensions="3" Particles="XXXX" />
 </Parameters> 
 </Walk>

Description of important tags in create.xml input file.

WalkersPerProcessor = how many walkers per processor will be produced.

TargetEnergy = walkers produced will be distributed around this Energy. It should correspond approximately to the energy of the trial wave function.

Tolerance = this parameter controls the tolerance on the acceptance of generated configurations when their energies deviate from the TargetEnergy. Setting this parameter too small increases the time needed to generate the walker file. Setting it too large produces high-energy configurations that may get stuck in the QMC calculation or produce "cannot compose determinant" errors.

Dimensions = Currently only 3-D is implemented in Zori

Particles = this usually corresponds to the number of electrons in the atom or molecule

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