JDFTx  1.2.1
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fluid-minimize

Syntax:

fluid-minimize <key1> <value1> <key2> <value2> ...

Description:

where possible keys and value types are:

  • alphaTincreaseFactor: step size increase factor when curvature is wrong in linmin
  • alphaTmin : minimum test step size
  • alphaTreduceFactor : step size reduction factor when energy increases in linmin
  • alphaTstart : initial test step size (constant step-size factor for Relax linmin)
  • dirUpdateScheme : FletcherReeves|HestenesStiefel|L-BFGS|PolakRibiere|SteepestDescent (search direction method)
  • energyDiffThreshold : convergence threshold for energy difference between successive iterations
  • fdTest : no|yes, whether to perform a finite difference test
  • history : number of past states and gradients retained for L-BFGS
  • knormThreshold : convergence threshold for gradient (preconditioned) norm
  • linminMethod : CubicWolfe|DirUpdateRecommended|Quad|Relax (line minimization method)
  • nAlphaAdjustMax : maximum step-size adjustments per linmin
  • nEnergyDiff : number of iteration pairs that must satisfy energyDiffThreshold
  • nIterations : maximum iterations (single point calculation if 0)
  • updateTestStepSize : no|yes, whether test step size is updated
  • wolfeEnergy : dimensionless energy threshold for Wolfe linmin stopping criterion
  • wolfeGradient : dimensionless gradient threshold for Wolfe linmin stopping criterion

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     fluid

Forbids:     (None)

Allow multiple:    no

Default:

fluid-minimize  \
    dirUpdateScheme      PolakRibiere \
    linminMethod         DirUpdateRecommended \
    nIterations          100 \
    history              15 \
    knormThreshold       0 \
    energyDiffThreshold  0 \
    nEnergyDiff          2 \
    alphaTstart          1 \
    alphaTmin            1e-10 \
    updateTestStepSize   yes \
    alphaTreduceFactor   0.1 \
    alphaTincreaseFactor 3 \
    nAlphaAdjustMax      3 \
    wolfeEnergy          0.0001 \
    wolfeGradient        0.9 \
    fdTest               no

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