Setting Up FLOS for SIESTA

Installation of FLOS

Flook Architecture

Requirements

The only requirement is the Lua language. The require Lua version is 5.3. However, if you are stuck with Lua 5.2 you can apply this patch

patch -p1 < lua_52.patch

Note

For sure running siesta with lua needs the compilation of siesta with flook library, which enabling the fortran lua hook (flook) that we will discusse () section.

Downloading and Installation of FLOS

This Lua library may be used out of the box. To enable the use of this library you only require the LUA_PATH to contain the path to the library. Importantly this library requires an explicit <path>/?/init.lua definition. As an example the following bash commands enables the library

cd $HOME
git clone https://github.com/siesta-project/flos.git
cd flos
git submodule init
git submodule update
export LUA_PATH="$HOME/flos/?.lua;$HOME/flos/?/init.lua;$LUA_PATH;;"

and that is it. Now you can use the flos library.

Enabling SIESTA LUA interface (FLOOK)

As we mentioned we have to compile siesta with flook library.

Downloading and installation FLOOK

Installing flook requires you to first fetch the library which is currently hosted at github at flook. To fetch all required files do this:

git clone https://github.com/ElectronicStructureLibrary/flook.git
cd flook
git submodule init
git submodule update

Now depending of compiler Vendor you have two options:

* gfortran
* ifort

To compile with gfortran do this:

make VENDOR=gfortran
make liball VENDOR=gfortran

To compile with ifort do this:

make VENDOR=intel
make liball VENDOR=intel

After compiling you we have above libs which needed for compiling siesta:

flook.mod
libflook.a
libflookall.a

Downloading and Compiling SIESTA with FLOOK

To Get the latest version of SIESTA from gitlab:

git clone git@gitlab.com:siesta-project/siesta.git

Go to siesta folder:

cd siesta

Now make folder Obj-* and go to the folder:

~/siesta$ mkdir Obj-lua
~/siesta$ cd Obj-lua

Note

Here Obj-* = Obj-lua

Now setup up your Obj-lua folder like this:

~/siesta/Obj-lua$ sh ../Src/obj_setup.sh

In this step we have to make our arch.make file, here we use the (gfortran.make) file in (Obj) Folder. We need to append the following lines to our arch.make:

INCFLAGS += -I/{PUT YOUR FLOOK ROOT PATH}
LDFLAGS +=-L/{PUT YOUR FLOOK ROOT PATH} -Wl,-rpath={PUT YOUR FLOOK ROOT PATH}
LIBS+= -lflookall -ldl
COMP_LIBS += libfdict.a
FPPFLAGS += -DSIESTA__FLOOK

Now everthing ready to compile siesta :

~/siesta/Obj-lua$ make

After Compilation you should have siesta binary.