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modify documentation a bit

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This commit is contained in:
alxvov
2019-07-30 12:02:10 +00:00
parent 9609c75073
commit aa3c44ad4a
2 changed files with 8 additions and 9 deletions
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6
doc/src/min_modify.txt
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@ -97,9 +97,9 @@ two minimization styles is declared.
The {spin_cubic} performs the line search based on a cubic interpolation
of the energy along the search direction. The {spin_none} keyword
deactivates the line search procedure.
The {spin_none} is a default value for {line} keyword apart from the case when
single-replica calculations are performed with {spin_oso_lbfgs} that
uses {spin_cubic} line search.
The {spin_none} is a default value for {line} keyword for both {spin_oso_lbfgs}
and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if
{spin_cubic} line search is used.
[Restrictions:] The line search procedure of styles
{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic

11
doc/src/min_spin.txt
View File

@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
[Examples:]
min_style spin_oso_lbfgs
min_modify line spin_none discrete_factor 10.0 :pre
min_modify line spin_cubic discrete_factor 10.0 :pre
[Description:]
@ -62,16 +62,15 @@ and uses the adaptive time-step technique in the same way as style {spin}.
Style {spin_oso_lbfgs} defines an orthogonal spin optimization
(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
(L-BFGS) algorithm.
By default, style {spin_oso_lbfgs} uses a line search procedure
based on cubic interpolation for
a single-replica calculation, and it does not use line search procedure
for a multireplica calculation (such as in case of GNEB calculation).
By default, style {spin_oso_lbfgs} does not employ line search procedure.
If the line search procedure is not used then the discrete factor defines
the maximum root mean squared rotation angle of spins by equation {pi/(5*Kappa)}.
The default value for Kappa is 10.
The {spin_cubic} line search can improve
the convergence of the {spin_oso_lbfgs} algorithm.
The "min_modify"_min_modify.html command can be used to
deactivate the line search procedure, and to modify the
activate the line search procedure, and to modify the
discretization factor {discrete_factor}.
For more information about styles {spin_oso_cg} and {spin_oso_lbfgs},