irbasis 2.2.3

Python libraries for irbasis

irbasis

Open-source database and software for intermediate-representation basis functions of imaginary-time Green's function and Python and C++ libraries

Detailed instructions are available online. Please also check our citation policy.

Below we will briefly describe this software.

Table of Contents

• License
• Structure
• Installation
• Usage

License

This software is released under the MIT License, see LICENSE.txt.

Structure

We briefly describe files constituting this software below.

• c++/irbasis.hpp
  C++ library
• python/irbasis.py
  Python library
• database/irbasis.h5
  Database file (Lambda=10,10², 10³, 10⁴, 10⁵, 10⁶, 10⁷).
• sample/
  Directory including samples in C++ and Python
• test/
  Unit tests in C++ and Python

Installation

Python

You need to install only a few standard scientific libraries (such as numpy, h5py) shown in our PyPI project page. If you install irbasis through pip, pip will take care of these dependencies properly.

We strongly recommend to install the irbasis library using the standard Python package system. This package contains the data file (irbasis.h5) as well.

python -mpip install -U pip
python -mpip install -U irbasis

Alternatively, we can put irbasis.py and irbasis.h5 into your working directory. You can load irbasis and use the full functionality.

If you want run sample Python scripts, please also install additional Python packages (scipy, matplotlib) using the following command.

pip install scipy matplotlib

C++

You need a C++03-compatible compiler. The use of the C++ irbasis library requires only the HDF5 C library (not C++).

The C++ library consists of a single header file. All what you need to do is to include irbasis.hpp in your C++ project. The data file irbasis.h5 will be read at runtime. Please do not forget to link your executable to the HDF5 C library.

Usage

In the following, we demonstrate how to use irbasis database. The irbasis database is available in Python and C++. irbasis can calculate the IR basis functions, its Fourier transform, the derivatives and corresponding singular values.

In the following, we assume that you have installed the irbasis Python library via pip. If not, please modify the sample script files appropriately to specify the location of a database file (see a comment in api.py).

Some of sample Python scripts depend on scipy and matplotlib.

For other examples, please refer to our online document.

Python

You can download api.py and save it to your working directory. Then, please run the following command.

python api.py

You can study also our step-by-step examples in a jupyter notebook.

C++

You can download api.cpp and step_by_step_examples.cpp to your working directory. After copying irbasis.hpp into the same directory, you can build the sample program as follows (see compile.sh).

g++ api.cpp -o api -I /usr/local/include -L /usr/local/lib -lhdf5 -DNDEBUG -O3
g++ step_by_step_examples.cpp -o step_by_step_examples -I /usr/local/include -L /usr/local/lib -lhdf5 -DNDEBUG -O3

Here, we assume that the header file and the library file of the HDF5 C library are installed into "/usr/local/include" and "/usr/local/lib", respectively. When running the executable, irbasis.h5 must exist in your working directory.