DMC
From Zori Wiki
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WalkType Type="Diffusion Monte Carlo"
Algorithm
Type=
- Pure, PureSingle, PureAdaptive, PureAdaptiveSingle, PureSubSteps, PureSubStepsSingle,
- Reynolds, ReynoldsSubSteps ,ReynoldsSubStepsSingle, ReynoldsSingle, ReynoldsOld, ReynoldsSubStepsOld, RSSOLD, ReynoldsSingleOld, ReynoldsAdaptiveSingle, ReynoldsAdaptive
- Unr, UnrSubSteps, UnrSubStepsSingle, UnrSingle, UnrAdaptiveSingle, UnrAdaptive
RandomWalk
Length
- Steps= number of steps to be moved
- Block= number of steps in a block
- TimeStep= time step size (how far one moves in a step)
- SubSteps= sub steps described in zori paper (number of moves before re-evaluating determinant) Default=1 ADD MORE STUFF HERE
Population
- WalkersPerProcessor= number of walkers on a processor
- Punch= print walkers to file (true/false)
- PunchType= only Single is currently defined. If single will cause each processor to spew out walkers into its own file.
- PunchInterval= number of steps in an interval for printing walkers to file
- Accumulate= save walkers each PunchInterval number of steps into a different file. Saves walkers throughout the simulation generating many many many walker files. Use with caution as you can fill up your disk space very quickly...
- UnderFlow=
- OverFlow=
- HardOverFlow=
- MaxWeight=
- Balance= true / false Balance Walkers among processors? useful to avoid unbalanced simulations (certain processors having a lot of walkers and other almost none)
- BalanceInterval= number of steps in between balancing walkers among processors
- Shuffle= True/False ring shuffling method of balancing
- ShuffleInterval= number steps between balancing in the Shuffle interval????
- Density=True / False Evaluate and print electron density and spin density information?
- DensityInterval= step interval for printing electron and spin density
- EPLF= evaluate and print Electron Pair Localization Function every EPLFInterval steps? Default="False"
- EPLFInterval= number of steps between evaluation and printing of EPLF function
- Control***
- Population control
- Type= Population control algorithm type: Reynolds , Combing , SimpleReynolds, CaffarelAssaraf
Check
- Nodes= check for distance to nodes
- Energy= check for deviations in energy that are greater than N number of standard deviations from the mean
- stuck= walkers that don't move for at least N number of steps
- MaxWeight= Uncertain if feature works... checks walkers with a weight bigger than the specified MaxWeight
- ExcludeEnergy= True or False whether to remove walkers that are number of deviations away from mean specified by Energy
This feature causes a zori to crash whenever it encounters the walker with the deviant energy
ReferenceEnergy
- Adjust = Target, Reynolds, BounceAdjust
if Target:
- Memory=
- TargetInterval=
- TargetPerProcessor=
if Reynolds:
- EquilSteps=
- AdjustInterval=
- EnergyMix=
if BounceAdjust:
- ProcessorBounceLimit=
- BounceEnergyDelta=
EnergyCut
Timstep dependent Rothstein, Vbrik, 1988 energy and force cutoff
TargetEnergy= target energy for cutoff
CutFactor= energy cutoff factor
ForceCut= cutoff in quantum drift/force True/False
ForceCutFactor=factor for cutoff in quantum force/drift
FutureWalking
FutureWalkingInterval= steps in between the future walking
Parameters
Dimensions= only '3' is implemented in Zori at this time
Particles= number of moving particles (almost always number of electrons)
Random
Generator= name of random number generator algorithm "see the GSL manual for more info" (http://www.gnu.org/software/gsl/manual/gsl-ref_17.html#SEC262)
Seed= integer seed for random number generator
More Examples of DMC input files can be found in the example files page. Return to zori manual
