Syntax:

ionic-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: (None)

Forbids: (None)

Allow multiple: no

Default:

ionic-minimize  \
    dirUpdateScheme      L-BFGS \
    linminMethod         DirUpdateRecommended \
    nIterations          0 \
    history              15 \
    knormThreshold       0.0001 \
    energyDiffThreshold  1e-06 \
    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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