SsTC_driver-v1.0.1

New Features

• Utility function crys_to_cart to convert from crystal to cartesian coordinates.
• Utility function cart_to_crys to convert from cartesian to crystal coordinates.
• Utility function kpath_length to obtain the lenght of the traversed kpath.
• WannInt's inverse utility function.

SsTC_driver-v1.0.0

Features

• Task creation: automatic and parallel sampling tasks can be dispatched and modified on runtime.
• Abstraction of the concept of calculator (a function defined over the Brillouin zone (BZ) of a crystal).
  • Definition given in terms of the dependency of the calculator on external "integer" and "continuous" variables aside of the BZ variable $\textbf{k}$.
  • Flexible and simple interface for the calculator.
  • Abstraction using MAC containers and container specifiers.
• Simple sampling dispatch.
  • With and without implicit sum over BZ vectors.
• Multiple parallelization schemes:
  • MPI+OMP.
  • MPI.
  • OMP.
  • none.
• Utilities:
  • BZ path creator,
  • BZ slice creator.

Dependencies

• MAC
• WannInt

Limitations

• FPM is the only supported build system.
• Does not support target offloading.
• Most testing has been conducted using only the GNU Fortran compiler and the Intel Fortran compiler (classic and new).
• Previous memory estimate calculation must be done by hand for large tasks.

Initial release

Release to add zenodo DOI.