David Bowler

Consistent behaviour with units

1

We need to make sure that the units that are set (e.g. `General.DistanceUnits`) are consistent for both input and output, and are applied to all files and output (e.g. `coord_next.dat`...

Other areas where we might be able to use multi-threading: * Spin (if we can multi-thread over spin channels that should be perfect) * The vdW-DF implementation is worth checking...

When running with non-self-consistent GGA, using the Intel compiler (2020 U4 with OpenMPI 4.1.3, FFTW 3.3.10, MKL 2020 U4) the attached example fails with a SEGFAULT in the force routine...

Rationalise pseudopotential types

3

At present we have a redundant pseudopotential type (OLDPS) which I think that we should remove. It would also be possible to change the code so that the `pseudo_type` variable...

Padding of Hamiltonian for better matrix sizes

1

Adding extra rows and columns to the Hamiltonian (and overlap) matrices will enable better, more efficient use of ScaLAPACK.

Allow diagonalisation calls via ELPA instead of ScaLAPACK

Extend the semi-empirical DFT vdW implementations

4

We need to integrate existing implementations of DFT-D3 and DFT-TS into the main source.

Exact exchange is implemented but not yet integrated into the code. There is some refactoring of the ground state search required to implement this in the most efficient way (this...

Implement correction schemes for charged systems

1

There are a variety of correction schemes for charged periodic systems which should be implemented.

Improve NPT stability

1

The NPT dynamics are very sensitive to settings and need improvement to make them more stable