Intro

Green's function implementation (Fortran) and Python wrapper

Setup Procedure

This package is currently in the dev stage, so this process will change in the future.

This process is tested on macOS

First of all you must have gfortran installed. If you installed it via macports do the following:

1. port select --list gcc to see the list of available gcc versions
2. sudo port select --set gcc mp-gcc8 to select mp-gcc8 for example

Next install Python and numpy (this package was tested under 3.6.5).

1. Use pyenv to install the version you need: https://github.com/pyenv/pyenv
2. cd to the package dir and run pip install numpy to install numpy

Now you can build the native extension: cd to the dir of the package and run make to build, make clean to clean or make rebuild to rebuild.

To run example:

1. export PYTHONPATH=`pwd` -- run it only once after you open the terminal window. It makes Python to look packages in the current directory.
2. python examples/test.py to run the examples

Module Structure

1. greens.native_functions contains wrappers for native Fortran functions
2. greens.functions contains additional Python wrappers for functions from greens.native_functions.

File Structure

.python-version contains the Python version used by pyenv.

src contains Fortran source code and wrapper declaration (greens.pyf)

greens contains Python wrapper functions. Please, note they differ from the wrapper functions defined in greens.pyf: sometimes this declaration is not enough. E.g. greens.native_functions.greenlip takes array k_i and it's length num as arguments, it's a bit odd. So I created a new wrapper greens.functions.greenlip which determines the value of num and calls greens.native_functions.greenlip. Some functions are imported from native_functions to functions without changes. It's recommended to use greens.functions for your needs.