Anton Kozhevnikov

Switch to C++17

2

@mtaillefumier @haampie @simonpintarelli @AdhocMan Is there any immediate reason why we can't switch to C++17?

Initial magnetization and total energy

2

There is a small difference in total energy depending on starting magnetization. Why?

Forces and stress tensor for spin-orbit

1

For some reason forces and stress are not yet implemented for spin-orbit coupling.

Get rid of the std output, and instead write all info to a generic std::ostream (which can be a std::cout if necessary).

Get rid of custom memory pool and use an external library.

Hubbard orbitals

21

This is a placeholder to discuss the indexing of Hubbard orbitals. In QE Hubbard orbitals can be generated either from pseudo-atomic radial wave-functions (stored in the UPF) or from the...