exciting/exciting: Magnesium alpha

General: - Improved IO and MPI communication routines to handle large amounts of data; allows to run calculations (GS and BSE) with very large unit cells - Interface to coupled-cluster code Cc4s - Workflow for generating optimized species files - Scripts to generate basis sets for GS based on the optimized species files for elemental solids - Improved excitingtools for parsing GW outputs - Script and tutorial for generating excited-state species files Ground state: - Improved handling of input parameters, particularly for elements beyond Z=86 - Computation of maximally localized Wannier functions for spin-polarized calculations - Kerker mixer and Pulay mixing with Kerker preconditioning to reduce charge sloshing - MBD@rsSCS many-body dispersion correction, including forces - Ghost-band detection and filtering GW: - Improved implementation of quasiparticle self-consistent GW - Eigenvalue-only self-consistent GW0 (evGW0), including task-group execution and restart options - Improved parallelization of task-group GW - Tutorial for task-based GW calculations, including restart options Electron-phonon interaction: - Support for IORA for treating relativity in DFPT; improved acoustic sum rule - TS and D2 implemented for vdW interactions in DFTP TDDFT: - Scissor correction in RT-TDDFT implemented for both length and velocity gauges - Real-time adiabatic GW approximation in RT-TDDFT - Support for spin-orbit coupling in RT-TDDFT (experimental feature) BSE: - More options for BSE diagonalization - Headers in BSE output files; simplifies detection by parsers like NOMAD - Possibility to write out regular status reports during computing the BSE kernel Bug fixes: - Subroutine writeeval is only executed by the MPI root rank - Generation of spectrum detached from the BSE routines - Oscillator strength in BSE@G0W0 corrected