modify line for spin_cubic, spin_none. edit docs a bit.

This commit is contained in:
alxvov
2019-07-24 23:21:07 +00:00
parent f1c3b9d0bf
commit f9ed12be4f
11 changed files with 89 additions and 88 deletions

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@ -84,12 +84,12 @@ The choice of a line search algorithm for the {spin_oso_cg} and
{spin_oso_lbfgs} styles can be specified via the {line} keyword.
The {spin_cubic} and {spin_none} only make sense when one of those
two minimization styles is declared.
The {spin_cubic} keyword activates the line search procedure when
the {spin_oso_cg} algorithm is used.
The {spin_none} keyword deactivates the line search procedure when
the {spin_oso_lbfgs} algorithm is used.
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.
[Restrictions:] The line search procedure of styles
{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic

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@ -18,7 +18,7 @@ min_style spin_oso_lbfgs :pre
[Examples:]
min_style spin_oso_lbfgs
min_modify discrete_factor 10.0 line spin_none :pre
min_modify line spin_none discrete_factor 10.0 :pre
[Description:]
@ -55,12 +55,21 @@ Style {spin_oso_cg} defines an orthogonal spin optimization
(OSO) combined to a conjugate gradient (CG) algorithm.
The "min_modify"_min_modify.html command can be used to
couple the {spin_oso_cg} to a line search procedure, and to modify the
discretization factor {discrete_factor}.
discretization factor {discrete_factor}.
By defualt, the style {spin_oso_cg} does not employ line search procedure and
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
(LBFGS) algorithm.
By default, style {spin_oso_lbfgs} uses a line search procedure.
(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).
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 "min_modify"_min_modify.html command can be used to
deactivate the line search procedure, and to modify the
discretization factor {discrete_factor}.

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@ -106,10 +106,10 @@ the number of total force evaluations exceeds {maxeval} :ul
NOTE: the "minimization style"_min_style.html {spin},
{spin_oso_cg}, and {spin_oso_lbfgs} replace
the force tolerance {ftol} by a torque tolerance.
The minimization procedure stops if the 2-norm (length) of the
global torque vector (defined as the cross product between the
spins and their precession vectors omega) is less than {ftol},
or if any of the other criteria are met.
The minimization procedure stops if the 2-norm (length) of the torque vector on atom
(defined as the cross product between the
atomic spin and its precession vectors omega) is less than {ftol},
or if any of the other criteria are met. Torque have the same units as the energy.
NOTE: You can also use the "fix halt"_fix_halt.html command to specify
a general criterion for exiting a minimization, that is a calculation

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@ -59,7 +59,7 @@ performance speed-up you would see with one or more physical
processors per replica. See the "Howto replica"_Howto_replica.html
doc page for further discussion.
NOTE: As explained below, a GNEB calculation performs a damped dynamics
NOTE: As explained below, a GNEB calculation performs a
minimization across all the replicas. One of the "spin"_min_spin.html
style minimizers has to be defined in your input script.
@ -170,8 +170,8 @@ command is issued.
:line
A NEB calculation proceeds in two stages, each of which is a
minimization procedure, performed via damped dynamics. To enable
this, you must first define a damped spin dynamics
minimization procedure. To enable
this, you must first define a
"min_style"_min_style.html, using either the {spin},
{spin_oso_cg}, or {spin_oso_lbfgs} style (see
"min_spin"_min_spin.html for more information).