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Commit2 JT 072319

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- corrected some mistakes in doc files
- modified oso examples to match new line options
This commit is contained in:
julient31
2019-07-23 11:24:52 -06:00
parent f0679cff6d
commit f1c3b9d0bf
6 changed files with 13 additions and 12 deletions
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10
doc/src/min_modify.txt
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@ -13,7 +13,7 @@ min_modify command :h3
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} or {spin_cubic} or {spin_none}
keyword = {dmax} or {line} 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}
@ -81,9 +81,9 @@ 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} can be specified via the {line} keyword.
The {spin_cubic} and {spin_none} only make sense when those two
when one of those two minimization styles is declared.
{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.
@ -93,7 +93,7 @@ the {spin_oso_lbfgs} algorithm is used.
[Restrictions:] The line search procedure of styles
{spin_oso_cg} and {spin_oso_lbfgs} cannot be used for magnetic
NEB calculations. See "neb/spin"_neb_spin.html for more
GNEB calculations. See "neb/spin"_neb_spin.html for more
explanation.
[Related commands:]

5
doc/src/min_spin.txt
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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_search 0 :pre
min_modify discrete_factor 10.0 line spin_none :pre
[Description:]
@ -62,7 +62,8 @@ Style {spin_oso_lbfgs} defines an orthogonal spin optimization
(LBFGS) algorithm.
By default, style {spin_oso_lbfgs} uses a line search procedure.
The "min_modify"_min_modify.html command can be used to
deactivate the line search procedure.
deactivate the line search procedure, and to modify the
discretization factor {discrete_factor}.
For more information about styles {spin_oso_cg} and {spin_oso_lbfgs},
see their implementation reported in "(Ivanov)"_#Ivanov1.

4
doc/src/neb_spin.txt
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@ -60,8 +60,8 @@ 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
minimization across all the replicas. The "spin"_min_spin.html
style minimizer has to be defined in your input script.
minimization across all the replicas. One of the "spin"_min_spin.html
style minimizers has to be defined in your input script.
When a GNEB calculation is performed, it is assumed that each replica
is running the same system, though LAMMPS does not check for this.

2
examples/SPIN/spinmin/in.spinmin_cg.bfo
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@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/oso_cg
min_modify discrete_factor 10.0 line_search 0
min_modify discrete_factor 10.0 line spin_cubic
minimize 1.0e-10 1.0e-10 10000 1000

2
examples/SPIN/spinmin/in.spinmin_lbfgs.bfo
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@ -50,5 +50,5 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
min_style spin/oso_lbfgs
min_modify discrete_factor 10.0 line_search 1
min_modify discrete_factor 10.0 line spin_none
minimize 1.0e-15 1.0e-10 10000 1000

2
src/SPIN/neb_spin.cpp
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@ -650,7 +650,7 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction)
kcrossy = kz*spix - kx*spiz;
kcrossz = kx*spiy - ky*spix;
kdots = kx*spix + ky*spiz + kz*spiz;
kdots = kx*spix + ky*spiy + kz*spiz;
omega = acos(sidotsf);
omega *= fraction;