This library is based on unaltered SMEAGOL/SIESTA v1.2 source code.

The file src/NEGF/Develop/ScissorOperator/scissor.F90 was replaced with its dummy version, as the original one needs a SIESTA-specific library (fdf) to parse input files.

The directory src/SIESTA_DUMMY contains source files which offer functionality originally provided by SIESTA.

There are patch files in patches/ directory which can be (partially) applied to the original SMEAGOL source code in any order.

To compile the library

0. (optional step) patch the source code

   patch -p1 < patches/file.patch

1. provide the name of a Fortran compiler and build flags via arch.make file. A typical arch.make file for Classic Intel Fortran compiler is the following

# Fortran compiler
FC                = mpif90
# Utility to create a static library
AR                = ar -r
# Fortran compiler's flags
FCFLAGS           = -DMPI -qopenmp -xHost -O2 -g
# Flags to specify the layout used by source files
FCFLAGS_FIXEDFORM = -fixed
FCFLAGS_FREEFORM  = -free

 Although it is optional, produce debugging information flag (-g)
 allows CP2K to print accurate backtrace of the entire stack if
 it happens to crash within a SMEAGOL library's routine.

2. build the library using GNU make. Parallel build is supported.

     make -j 8

Then Fortran module files and static library can be found in obj/ and lib/ directories respectively. The command

     make clean

simply removes these obj/ and lib/ directories.

@article{rocha2005towards,
  title={Towards molecular spintronics},
  author={Rocha, Alexandre R and Garcia-Suarez, Victor M and Bailey, Steve W and Lambert, Colin J and Ferrer, Jaime and Sanvito, Stefano},
  journal={Nature materials},
  volume={4},
  number={4},
  pages={335--339},
  year={2005},
  publisher={Nature Publishing Group UK London}
}