Commit JT 073019

min_modify keyword values ... :pre

one or more keyword/value pairs may be listed :ulb,l

keyword = {dmax} or {line} or {alpha_damp} or {discrete_factor}

keyword = {dmax} or {line} or {norm} or {alpha_damp} or {discrete_factor}

  {dmax} value = max

    max = maximum distance for line search to move (distance units)

  {line} value = {backtrack} or {quadratic} or {forcezero} or {spin_cubic} or {spin_none}

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 {fire}, 

{quickmin}, {sd}, {spin}, {spin_oso_cg} and {spin_oso_lbfgs} 

using the {norm} keyword.

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 

the {norm} keyword.

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

global force vector. The {max} norm computes the maximum value

of the 2-norms of all forces in the system.  

of the 2-norms across all forces in the system.  

Keywords {alpha_damp} and {discrete_factor} only make sense when

a "min_spin"_min_spin.html command is declared. 

adaptive timestep used in the {spin} minimization. 

See "min_spin"_min_spin.html for more information about those

quantities. 

Default values are {alpha_damp} = 1.0 and {discrete_factor} = 10.0.

The choice of a line search algorithm for the {spin_oso_cg} and

{spin_oso_lbfgs} styles can be specified via the {line} keyword.

[Default:]

The option defaults are dmax = 0.1 and line = quadratic.

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

euclidean.

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

option defaults are alpha_damp = 1.0, discrete_factor = 10.0,

line = spin_none, and norm = euclidean.

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}.

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

By default, style {spin_oso_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

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 {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

activate the line search procedure, and to modify the

[Default:]

The option defaults are {alpha_damp} = 1.0 and {discrete_factor} =

10.0.

The option defaults are {alpha_damp} = 1.0, {discrete_factor} =

10.0, {line} = spin_none and {norm} = euclidean.

:line

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_oso_cg} or {spin_oso_lbfgs} :ul

[Examples:]