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
-
(optional step) patch the source code
patch -p1 < patches/file.patch
-
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.
- 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}
}