SIRIUS/7.4.0
Pre-release
Pre-release
This pre-release contains the following changes:
- update of the API to pass Fortran arrays natively
- interface with the Exciting FP-LAPW code
- add vc-sqnm library for local geometry optimisation
- fixes in the LDA+U+V implementation for non-magnetic case
- update Python module; drop Python2 support
- refactor Wave_function class; simplify and optimise wf::inner(), wf::transform() and wf::ortho() functions
- introduce output stream; now the output can be directed to stdout, file or buffer
- allow external order of G-vectors
- other minor fixes and optimisations in various parts of the code