v0.9.9

Release Notes

Builds are available for GNU/Linux, macOS, and Windows. The different packages were built on the following architectures:

• NEW! Flatpak: flatpak install org.pairinteraction.Pairinteraction
• deb package: Ubuntu Focal Fossa (20.04 LTS) amd64
• rpm package: OpenSUSE Leap 15.4 x86_64
• macOS dmg: macOS 11
• Windows exe: Compiled with Visual Studio 16 2019

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line (if you use Windows, please download the wheel manually because it is too large to upload it on PyPI). Note that it might be necessary to upgrade pip by calling pip install --upgrade pip beforehand.

Changelog

• Fixed some PyQt bugs in the GUI by @jxm083
• Added a basic test for the GUI
• Replaced Boost.Test with doctest as the unit test framework
• Added workflows for sanitizers and fixed the discovered bugs
• Added a QSplitter to the GUI so that settings panel and plot panel can be resized relative to one another
• Added a pre-commit workflow for coherent code style
• Fixed a sign error in the wavefunctions tutorial by @frederic-hummel
• Fixed deprecated NumPy type errors by @PhilipOsterholz
• Added SonarCloud integration for static code analysis
• Changed the cache path to use the default directory for each OS
• Fixed locale bug that messed up the cache on macOS
• Added a nice gallery for the tutorials using nbsphinx
• Added microarchitecture optimizations to the compiler switches, binaries from CI builds now require a processor with AVX2 (essentially any CPU from 2014 or newer)
• Added support for LAPACK to speed up the diagonalization
• Added support for Intel MKL as a LAPACK provider
• Added support for divide-and-conquer diagonalization for even better performance (up to 10x speedup compared to native Eigen diagonalization)
• Added a new tutorial on how to use the GUI with examples from literature by @SimonHollerith
• Add a splash screen, providing information on the startup of the GUI.
• Add support for new python API to the GUI (to enable, set Misc > Experimental Features > Use new python API as backend)
• With the new python API enabled, the GUI allows calculating pair potentials for strontium.

v0.9.8-alpha

Release Notes

Builds are available for GNU/Linux, macOS, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu Focal Fossa (20.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• macOS dmg: macOS 11
• Windows exe: Compiled with Visual Studio 16 2019

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line. Note that it might be necessary to upgrade pip by calling pip install --upgrade pip beforehand.

Changelog

• Implement methods for calculating the interaction between Rydberg atoms and ions by @tripiti.
• Set the default build type to RelWithDebInfo, i.e. all our binaries now contain debugging information
• Add Sphinx documentation to prebuilt Linux packages
• Fix diamagnetism
• Make it easier for users to use their own quantum defect database.
• Update quantum defects of strontium to Comput. Phys. Commun. 45, 107814
• Fix perturbative calculation for strontium
• Replace some dependencies on the Boost libraries by functionality available in C++17 and the {fmt} library
• Getting rid of all Git submodules
• Refactoring of our CMake-based build system
• Migrate CI to GitHub Actions and update all dependencies

v0.9.7-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.14
• Windows exe: Compiled with Visual Studio 2017

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line. Note that it might be necessary to upgrade pip by calling pip install --upgrade pip beforehand.

Changelog

• Fix crash on Windows which was caused by a missing dependency
• Fix crash which occurred if a symmetry sector did not contain any states
• Implement a method for specifying the two-atom basis explicitly: We can pass a vector containing pairs of indices of one-atom basis vectors to SystemTwo.setOneAtomBasisvectors(). The specified pairs of one-atom basis vectors are then combined to two-atom basis vectors.

v0.9.6-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.14
• Windows exe: Compiled with Visual Studio 2017

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line.

Changelog

• Julia interface by @atombear: The pairinteraction software can now be used as a library for the Julia programming language. To obtain the library, compile pairinteraction from source using the -DWITH_JULIA=On cmake configuration switch.
• Fix bug in calculation of radial matrix elements from model potentials which could cause pairinteraction to crash
• Update build environment

v0.9.5-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line.

Changelog

• The pairinteraction library can now use a Green tensor approach for calculating the interaction between Rydberg atoms which can be enabled by SystemTwo.enableGreenTensor(True).
• This allows the calculation of pair potentials or van der Waals coefficients in the vicinity of a surface (perfectly conducting plate), see the tutorials pair_potential_near_surface.ipynb and vdw_near_surface.ipynb.

v0.9.4-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

For using pairinteraction as a Python 3 library, we recommend the installation via pip by calling pip install pairinteraction from the command line.

Attention: the pairinteraction library was renamed from libpairinteraction to pairinteraction. The Python tutorials were adapted accordingly.

Changelog

• The pairinteraction Python 3 library can be installed from PyPI using pip by executing pip install pairinteraction from the command line.
• The pairinteraction library was renamed to pairinteraction. The GUI is now located in the folder pairinteraction_gui and can be started by executing the commandstart_pairinteraction_gui, if pairinteraction was installed from the command line.
• If pairinteraction is compiled from source and the Intel MKL has been installed, the FEAST eigensolver can be used for fast calculation of parts of the energy spectrum.

v0.9.3-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

Please note that we renamed some methods of the Python interface:

• State[...].n to State[...].getN()
• State[...].l to State[...].getL()
• State[...].j to State[...].getJ()
• State[...].m to State[...].getM()
• State[...].getElement() to State[...].getSpecies()
• System[...].getHamiltonianmatrix() to System[...].getHamiltonian()
• System[...].getCoefficients() to System[...].getBasisvectors()
• System[...].getNumVectors() to System[...].getNumBasisvectors()
• System[...].getVectorindex() to System[...].getBasisvectorIndex()
• System[...].getStateindex() to System[...].getStateIndex()
• System[...].getDiagonal() to System[...].getHamiltonian().diagonal()

Changelog

• Effective Hamiltonians can be calculated perturbatively by the Schrieffer-Wolff transformation.
• Methods like System[...].getStateIndex() or System[...].getOverlap() can be called not only on individual states, but also on lists of states.
• A warning is raised if interatomic distances are smaller than the Le Roy radius.
• The API is now compatible with Python 3.7, also under windows.
• We did several improvements to the code base like adding additional unit tests, fixing style issues, cleaning up the build system, and introducing a consistent nomenclature.

v0.9.2-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), artful (17.10), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

Changelog

• We added an option to the GUI to just save results which are within specific energy limits. This allows to drastically reduce the size of the exported data so that larger basis sets can be used. The option can be found in the configuration tab named Misc..
• With the Python API, Coulomb wave functions (i.e. Whittaker functions) can be used as an alternative to Numerov's method.
• The Python interface and the GUI can optionally be disabled. Then, just the C++ library is build which only requires Sqlite3, GSL, and Boost to be installed.
• The homepage is improved further and some code refactored.

v0.9.1-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), artful (17.10), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

Changelog

• Improve the homepage
• Change the arrangement of the settings within the GUI
• Allow for the calculation of dispersion coefficients in the presence of small magnetic fields

v0.9-alpha

Release Notes

Builds are available for GNU/Linux, Mac OS X, and Windows. The different packages were built on the following architectures:

• deb package: Ubuntu xenial (16.04 LTS), artful (17.10), bionic (18.04 LTS) amd64
• rpm package: OpenSUSE Leap x86_64
• Mac OS X dmg: Mac OS X 10.12
• Windows exe: Compiled with Visual Studio 2015

Changelog

• Improve documentation, adding further examples and an introductory tutorial to the pairinteraction Python library
• Improve nomenclature, renaming some methods of the pairinteraction library
• Implement class for fast calculation and storage of matrix elements
• Implement class for calculation of dispersion coefficients
• Fix units in exported files
• Add strontium