update doc

min_modify keyword values ... :pre

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

keyword = {dmax} or {line} 

          or {integrator} or {tmax} or {tmin} 

          or {delaystep} or {dt_grow} or {dt_shrink} or {alpha0} or {alpha_shrink}

          or {relaxbox} or {relaxbox_mod} or {relaxbox_rate} or {ptol}

          or {halfstepback}

  {dmax} value = max

these keywords apply to various min styles :l

keyword = {dmax} or {line} :l

  {dmax} arg = max

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

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

    backtrack,quadratic,forcezero = style of linesearch to use

  {integrator} value = {eulerimplicit} or {eulerexplicit} or {verlet} or {leapfrog}

    eulerimplicit,eulerexplicit,verlet,leapfrog = integration scheme (adaptglok)

  {tmax} value = coef

    coef = factor defining the maximum timestep (adaptglok)

  {tmin} value = coef

    coef = factor defining the minimum timestep (adaptglok)

  {delaystep} value = steps

    steps = number of steps for dynamics temporization (adaptglok)

  {dtgrow} value = grow

    grow = factor increasing the timestep (adaptglok)

  {dtshrink} value = shrink

    shrink = factor decreasing the timestep (adaptglok)

  {alpha0} value = alpha

    alpha = coefficient mixing velocities and forces (adaptglok)

  {alphashrink} value = shrink

    shrink = factor decreasing alpha (adaptglok)

  {relaxbox} value = {no} or {iso} or {axial} or {x} or {y} or {z}

  {line} arg = {backtrack} or {quadratic} or {forcezero}

    backtrack,quadratic,forcezero = style of linesearch to use :pre

these keywords apply only to the {adaptglok} "min_style"_min_style.html :l

keyword = {integrator} or {tmax} or {tmin} or {delaystep} or {dtgrow} or {dtshrink} or {alpha0} or {alphashrink} or {relaxbox} or {relaxbox_mod} or {relaxbox_rate} or {ptol} or {halfstepback} or {initialdelay} or {vdfmax} :l

  {integrator} arg = {eulerimplicit} or {eulerexplicit} or {verlet} or {leapfrog}

    eulerimplicit,eulerexplicit,verlet,leapfrog = integration scheme

  {tmax} arg = coef

    coef = factor defining the maximum timestep

  {tmin} arg = coef

    coef = factor defining the minimum timestep

  {delaystep} arg = delay

    delay = number of steps for dynamics temporization

  {dtgrow} arg = grow

    grow = factor increasing the timestep

  {dtshrink} arg = shrink

    shrink = factor decreasing the timestep

  {alpha0} arg = alpha

    alpha = coefficient mixing velocities and forces

  {alphashrink} arg = shrink

    shrink = factor decreasing alpha

  {relaxbox} arg = {no} or {iso} or {axial} or {x} or {y} or {z}

    no = no changes in box dimension (default)

    iso,aniso,x,y,z = type of box relaxation  (adaptglok)

  {relaxbox_mod} value = modulus

    modulus = bulk modulus of the system, order of magnitude (adaptglok)

  {relaxbox_rate} value = rate

    rate = scaling factor to relax the box dimensions (adaptglok) 

  {halfstepback} value = {yes} or {no} (adaptglok) :pre

    iso, aniso, x, y, z = type of box relaxation

  {relaxbox_mod} arg = modulus

    modulus = bulk modulus of the system, order of magnitude (pressure units)

  {relaxbox_rate} arg = rate

    rate = scaling factor to relax the box dimensions

  {ptol} arg = pressure

    pressure = threshold below which the box pressure is considered as null (pressure units)

  {vdfmax} arg = max 

    max = maximum number of consecutive iterations with P(t) < 0 before forced interruption 

  {halfstepback} arg = {yes} or {no}

  {initialdelay} arg = {yes} or {no} :pre

:ule

[Examples:]

Note that even with the default parameters being chosen to be reliable in most

cases, adjusting "timestep"_timestep.html, {tmax} and {tmin} should be consider

to optimize the minimization, in particular for large/complex system.

For debugging purposes, it is possible to switch off the back step when 

downhill with {halfstepback} = 0.

An additionnal stopping criteria {vdfmax} is added in order to avoid unnecessary looping

when it is reasonable to think the system will not be relaxed further.

Note that in this case the system will NOT be relaxed. This could

happen when the system comes to be stuck in a local basin of the phase space. 

{vdfmax} is the maximum number of consecutive iterations with P(t) < 0. 

For debugging purposes, it is possible to switch off the intertia correction 

({halfstepback} = {no}) and the initial temporization ({initialdelay} = {no}).

The style {adaptglok} performing a damped dynamics, it is not possible to use

"fix box/relax"_fix_box_relax.html to relax the simulation box.

Thus {adaptglok} implements a rudimentary box relaxation procedure that can be

controlled by the keywords {relaxbox}, {relaxbox_mod}, {relaxbox_rate} 

and {ptol}.

Note that {relaxbox_mod} doesn't requires the exact value for the bulk modulus,

The argument {relaxbox} controle in which directions the pressure is relaxe.

Note that the corresponding directions have to be periodic.

Note also that {relaxbox_mod} doesn't requires the exact value for the bulk modulus,

but rather the order of magnitude (in pressure "units"_units.html).

Ultimately, {relaxbox_mod} and {relaxbox_rate} 

control how fast the relaxation of the box is performed: lower values will slow

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

integrator = eulerimplicit, tmax = 2.0, tmin = 0.02,

delaystep = 20, dt_grow = 1.1, dt_shrink = 0.5, alpha0 = 0.25, alpha_shrink = 0.99,

delaystep = 20, dtgrow = 1.1, dtshrink = 0.5, alpha0 = 0.25, alphashrink = 0.99,

relaxbox = no, relaxbox_mod = 1e6 and relaxbox_rate = 0.33, ptol = 0.1

and halfstepback = yes.

vdfmax = 2000, halfstepback = yes and initialdelay = yes.