DFT-FE v1.0.0
This release has the following changes:
- Improved electrostatics methodology using smeared nuclear charges. This allows for efficient finite-element mesh generation with floating nuclear charges for pseudopotential calculations
- GPU porting of all key computational steps of the Chebyshev filtered eigensolver, and computation of ionic forces and cell stresses. Both Gamma point and multiple k-point calculations are GPU ported. Currently only NVIDIA GPU's are supported using the CUDA platform.
- Enable usage of NVIDA Collective Communications Library (NCCL) and GPU kernel of ELPA library (relevant for calculations using GPUs)
- Support for ONCV pseudopotentials with non-linear core correction
- ScaLAPACK support for complex datatype required in multiple k-point case
- Optimizations and bug fixes
- Optimizations to reduce peak memory on GPUs
- Refactoring of the code base to templatize usage of real and complex datatypes
- Extension and cleanups of restart capability in geometry relaxation and SCF restart