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The
Modify functions described in this page can be
called only after the setup()
function. Modify functions can be mixed with calls
to the Run functions.
Specifying
a keyword value will store that value in
association with the keyword and for the associated
Run function. For example,
editmontecarlo()
modifies settings for the
montecarlo()
function; the settings are changed but have no
effect until montecarlo()
is called. The settings remain unchanged until
changed again by a call to the Modify
function.
|
Function
|
Summary
|
Return
Values
|
|
editlinesearch()
|
Modify
the cgpr, cgfr and descent Linesearch
methods
|
#0
|
|
Keyword
|
Argument
|
Type
or Values
|
Interpretation
|
Initial
Value
|
|
iterations
|
#2
|
Unsigned
|
maximum
number of linesearch
iterations
|
10
|
|
max_step
|
#2
|
Float
|
maximum
step size (Powell)
[Å2/CEU]
|
0.001
|
|
min_grad
|
#2
|
Float
|
RMS
gradient tolerance (Davidon)
[CEU/mol/Å]
|
0.0001
|
|
min_step
|
#2
|
Float
|
minimum
step size (Powell)
[Å2/CEU]
|
0.00001
|
|
method
|
#2
|
"davidon",
"powell", "nosearch"
|
linesearch
method for CG and Descent
|
"davidon"
|
|
step_size
|
#2
|
Float
|
initial
step size
[Å2/CEU]
|
0.0000001
|
|
tolerance
|
#2
|
Float
|
step
tolerance (Davidon)
[Å2/CEU]
|
0.0001
|
The
Linesearch methods are used by the Conjugate
Gradient ("cgpr", "cgfr") and Descent Energy
Minimization methods. These settings must be
changed with great care as the Minimizers are very
sensitive to them.
Notes:
#0 : none or no value
#1 : this argument must always be specified
#2 : this argument is optional
#3 : not applicable
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