flos

Modules

• error
• Linear
• Tables

Classes

• MDStep
• Array
• Shape
• Optimizer
• CG
• FIRE
• LBFGS
• Line
• NEB

Manual

• README

Examples

• add_force.lua
• conv_meshcutoff.lua
• force_constant.lua
• neb_simple.lua
• relax_cell.lua
• relax_cell_geometry.lua
• relax_geometry_cg.lua
• relax_geometry_fire.lua
• relax_geometry_lbfgs.lua

A Lua library for linking with SIESTA

Modules

error	Module to handle intrinsic flos errors.
Linear	Implementation of linear algebra for the Array type defined in flos.num.
Tables	A module for easy creating several tables with different properties.

Classes

MDStep	A class for retaining MD-steps with optionally associated variables
Array	Implementation of ND Arrays in Lua.
Shape	Implementation of Shape to control the size of arrays (@see Array)
Optimizer	Basic optimization class that is to be inherited by all the optimization classes.
CG	Implementation of the Conjugate Gradient algorithm
FIRE	Implementation of the Fast-Inertial-Relaxation-Engine
LBFGS	Implementation of the limited memory BFGS algorithm
Line	Implementation of a line minimizer algorithm
NEB	NEB class

Manual

README.md

Examples

add_force.lua
conv_meshcutoff.lua
force_constant.lua
neb_simple.lua
relax_cell.lua
relax_cell_geometry.lua
relax_geometry_cg.lua
relax_geometry_fire.lua
relax_geometry_lbfgs.lua