Commit 8ec4e3fc authored by julient31's avatar julient31
Browse files

Commit JT 082219 

- modified min spin names (removed oso from spin/cg and spin/lbfgs)
- modified associated option name (from spin_oso_cg to spin/cg, same for
lbfgs)
- modified .gitignore, doc pages, and examples accordingly
parent 12c73e7a

doc/src/min_modify.txt

+7 −7
Original line number Diff line number Diff line
@@ -72,7 +72,7 @@ that difference may be smaller than machine epsilon even if atoms 
could move in the gradient direction to reduce forces further.



The choice of a norm can be modified for the min styles {cg}, {sd}, 

{quickmin}, {fire}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} using 

{quickmin}, {fire}, {spin}, {spin/cg} and {spin/lbfgs} using 

the {norm} keyword.

The default {euclidean} norm computes the 2-norm (length) of the

global force vector. The {max} norm computes the maximum value
@@ -88,19 +88,19 @@ adaptive timestep used in the {spin} minimization. 
See "min_spin"_min_spin.html for more information about those

quantities. 



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 choice of a line search algorithm for the {spin/cg} and

{spin/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} 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 for both {spin_oso_lbfgs}

and {spin_oso_cg}. Convergence of {spin_oso_lbfgs} can be more robust if

The {spin_none} is a default value for {line} keyword for both {spin/lbfgs}

and {spin/cg}. Convergence of {spin/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

{spin/cg} and {spin/lbfgs} cannot be used for magnetic

GNEB calculations. See "neb/spin"_neb_spin.html for more

explanation.
@@ -112,6 +112,6 @@ explanation. 


The option defaults are dmax = 0.1, line = quadratic and norm = euclidean.



For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the

For the {spin}, {spin/cg} and {spin/lbfgs} styles, the

option defaults are alpha_damp = 1.0, discrete_factor = 10.0,

line = spin_none, and norm = euclidean.

doc/src/min_spin.txt

+13 −13
Original line number Diff line number Diff line
@@ -6,18 +6,18 @@ 
:line



min_style spin command :h3

min_style spin_oso_cg command :h3

min_style spin_oso_lbfgs command :h3

min_style spin/cg command :h3

min_style spin/lbfgs command :h3



[Syntax:]



min_style spin 

min_style spin_oso_cg 

min_style spin_oso_lbfgs :pre

min_style spin/cg 

min_style spin/lbfgs :pre



[Examples:]



min_style 	spin_oso_lbfgs 

min_style 	spin/lbfgs 

min_modify      line spin_cubic discrete_factor 10.0 :pre



[Description:]
@@ -51,35 +51,35 @@ definition of this timestep. 
{discrete_factor} can be defined with the "min_modify"_min_modify.html

command.



Style {spin_oso_cg} defines an orthogonal spin optimization

Style {spin/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 

couple the {spin/cg} to a line search procedure, and to modify the 

discretization factor {discrete_factor}.

By default, style {spin_oso_cg} does not employ the line search procedure 

By default, style {spin/cg} does not employ the line search procedure 

and uses the adaptive time-step technique in the same way as style {spin}.



Style {spin_oso_lbfgs} defines an orthogonal spin optimization

Style {spin/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} does not employ line search procedure.

By default, style {spin/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.

{spin/lbfgs} algorithm.



The "min_modify"_min_modify.html command can be used to

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}, 

For more information about styles {spin/cg} and {spin/lbfgs}, 

see their implementation reported in "(Ivanov)"_#Ivanov1.



NOTE: All the {spin} styles replace the force tolerance by a torque

tolerance. See "minimize"_minimize.html for more explanation. 



NOTE: The {spin_oso_cg} and {spin_oso_lbfgs} styles can be used

NOTE: The {spin/cg} and {spin/lbfgs} styles can be used

for magnetic NEB calculations only if the line search procedure

is deactivated. See "neb/spin"_neb_spin.html for more explanation.

doc/src/min_style.txt

+5 −5
Original line number Diff line number Diff line
@@ -11,7 +11,7 @@ min_style command :h3 


min_style style :pre



style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin_oso_cg} or {spin_oso_lbfgs} :ul

style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {spin/cg} or {spin/lbfgs} :ul



[Examples:]
@@ -65,21 +65,21 @@ a minimization. 
Style {spin} is a damped spin dynamics with an adaptive 

timestep.



Style {spin_oso_cg} uses an orthogonal spin optimization (OSO)

Style {spin/cg} uses an orthogonal spin optimization (OSO)

combined to a conjugate gradient (CG) approach to minimize spin

configurations. 



Style {spin_oso_lbfgs} uses an orthogonal spin optimization (OSO)

Style {spin/lbfgs} uses an orthogonal spin optimization (OSO)

combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno

(LBFGS) approach to minimize spin configurations. 



See the "min/spin"_min_spin.html doc page for more information

about the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles.

about the {spin}, {spin/cg} and {spin/lbfgs} styles.



Either the {quickmin} and {fire} styles are useful in the context of

nudged elastic band (NEB) calculations via the "neb"_neb.html command.



Either the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles are useful 

Either the {spin}, {spin/cg} and {spin/lbfgs} styles are useful 

in the context of magnetic geodesic nudged elastic band (GNEB) calculations 

via the "neb/spin"_neb_spin.html command.

doc/src/minimize.txt

+1 −1
Original line number Diff line number Diff line
@@ -104,7 +104,7 @@ the number of outer iterations or timesteps exceeds {maxiter} 
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

{spin/cg}, and {spin/lbfgs} replace

the force tolerance {ftol} by a torque tolerance.

The minimization procedure stops if the 2-norm (length) of the torque vector on atom

(defined as the cross product between the

doc/src/neb_spin.txt

+2 −2
Original line number Diff line number Diff line
@@ -173,7 +173,7 @@ A NEB calculation proceeds in two stages, each of which is a 
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

{spin/cg}, or {spin/lbfgs} style (see

"min_spin"_min_spin.html for more information).  

The other styles cannot be used, since they relax the lattice

degrees of freedom instead of the spins.
@@ -359,7 +359,7 @@ This command can only be used if LAMMPS was built with the SPIN 
package.  See the "Build package"_Build_package.html doc

page for more info.



The line search procedures of the {spin_oso_cg} and {spin_oso_lbfgs} 

The line search procedures of the {spin/cg} and {spin/lbfgs} 

minimization styles cannot be used in a GNEB calculation. 



:line

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