Appendix E Optional Libraries to be Linked into FHI-aims

A core principle for FHI-aims is that it should be possible to build all essential functionality with only a minimal set of dependencies, typically a Fortran compiler, BLAS and LAPACK libraries, an MPI library, and the ScaLAPACK library. These packages are essential for performance and usually available on every relevant supercomputer architecture.

We note that while it is often easy to fulfil other, far more complex dependencies on standard Linux type systems with household tools, this is not always true for highly specialized supercomputers. Yet, that computer may be precisely one the multi-million dollar machine which would help solve an advanced scientific problem. It is essential that a mere human be able to compile FHI-aims with the appropriate performance on such a machine.

That said, it may be beneficial to connect other libraries to FHI-aims for special purposes, including libraries which require cross-compilation with a C compiler. This section is intended to be developed into a list of such libraries. Please also see Section I.1.1 for some basic information.