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Commit JT 032019

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- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
This commit is contained in:
julient31
2019-03-20 10:41:36 -06:00
parent 0d4dbb8d73
commit 2cbf56846a
14 changed files with 133 additions and 50 deletions
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12
doc/src/min_style.txt
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@ -11,7 +11,7 @@ min_style command :h3
min_style style :pre
style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spinmin} :ul
style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul
[Examples:]
@ -62,18 +62,14 @@ the velocity non-parallel to the current force vector. The velocity
of each atom is initialized to 0.0 by this style, at the beginning of
a minimization.
Style {spinmin} is a damped spin dynamics with a variable
Style {spin} is a damped spin dynamics with a variable
timestep as described in "(Tranchida)"_#Tranchida.
The value of the fictitious Gilbert damping and of the dividing
factor for the adaptive timestep can be modified by the
{alpha_damp} and {discret_factor} options respectively.
Those options can be defined using the "min_modify"_min_modify.html
command.
See the "min/spin"_min_spin.html doc page for more information.
Either the {quickmin} and {fire} styles are useful in the context of
nudged elastic band (NEB) calculations via the "neb"_neb.html command.
The {spinmin} style is useful in the context of geodesic nudged
The {spin} style is useful in the context of geodesic nudged
elastic band (GNEB) calculations via the "neb/spin"_neb_spin.html
command.