This release includes support for the latest Quantum Espresso version 6.3, an initial implementation of periodic Gaussian support via PySCF, and a new version of the hybrid or "APW" representation of orbitals. Many minor bugs have been fixed, configuration and documentation improved. It is a recommended update for all users.
A citation paper describing the current structure, capabilities and some future plans for the code has been published. J. Kim et al J. Phys.: Condens. Matter 30 195901 (2018), https://doi.org/10.1088/1361-648X/aab9c3. The paper is open access for the first year. The preprint is available at https://arxiv.org/abs/1802.06922.
This release includes new methods, converter updates, and many optimizations, feature improvements, and bug fixes. It is a recommended update for all users.
This release provides a significant speed increase for many calculations. A C++11 compiler is now required. It is a recommended update.
Phosphorene, a single layer of black phosphorus, is a two dimensional material whose direct semiconducting band-gap, high carrier mobility and sensitivity to strain make it promising for applications. The nature of the binding...
This is a bugfix release and recommended update.
- Added numerical tolerance to check of jastrow cutoff and Wigner Seitz radius.
- CMake correctly configures when MPI is not present.
- Improved support for test coverage measurements.
- Added unit tests for some estimators.
- IPython compatible exit handling (from Duy Le)
This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.