David Bowler
David Bowler
The backtracking line minimiser applies an Armijo criterion to decide whether a change in energy is acceptable. Under some circumstances this can lead to a failure to perform a line...
When the spin is not fixed (`Spin.FixSpin F`) then during `findFermi_varspin` in `DiagModule.f90` when using Methfessel-Paxton smearing, a warning message can be written if the number of electrons is more...
Consider removing numbers in test titles to make adding new tests less prone to conflicts. But note that this will make it harder to discuss tests easily. Is there a...
The Ewald routines which are only called when the neutral atom potential is not used are not updated when the cell size is changed, which leads to incorrect results and...
It would be useful to be able to specify the integration grid in terms of a grid spacing required, and to specify BZ integration in terms of a spacing in...
We should check that all `open` commands lead to a graceful failure with a helpful error message. At the moment, if the coordinate file is not present, the code crashes...
At the moment, when `Iprint` is high enough, the force breakdown includes Hellmann-Feynman local and non-local (though technically phi-Pulay NL forces are included), Pulay force, KE force, ion-ion force and...
If we can implement the GTH/HGH pseudopotentials (fully separable, Gaussian functions) then we will have a source of lower accuracy potentials than the ONCVPSP potentials (often without semi-core or partial...
We should make it clear that the same `system.make` file can be used in `src/` and both sub-directories of `tools/` or (probably better) have only one `system.make` and include it...
LibXC is now at v6.1 but the interface has not changed, so the Conquest LibXC5 modules work with LibXC v6. We should change the module name or clarify somehow.