The Lua scripting engine¶
For background on the use of Lua in Siesta, please see the flos documentation site
In particular, you can read up on:
How hooks at certain points in the program are implemented
Which Siesta variables can be shared with Lua
The functionality implemented in the FLOS library.
A structural optimization example¶
Here we just offer a glimpse of what be done with Lua in Siesta through a practical example. We will take one of the structural relaxation cases and run it under the control of a Lua script that invokes the LBFGS algorithm.
Enter the relaxation directory
Note the only two changes needed to enable the LBFGS optimizer:
MD.TypeOfRun Lua Lua.Script relax_geometry_lbfgs.lua
The Lua script resides in the same directory.
In this case, the LBFGS algorithm appears marginally worse than the Broyden method we used in the above-mentioned tutorial, but still much better than ‘conjugate gradients’. There are still some knobs to try in the script, if you feel like it.
A convenience example¶
(This can be, for example, a script that will plot the eggbox-effect curve automatically.)