Elk version 3.1.12 released

Dear All,

Elk version 3.1.12 has just been released.

An inaccuracy in the scalar relativistic part of the code, which has existed for around 12 years, has been fixed. This may slightly affect calculations of heavy elements. Special thanks to Stefaan Cottenier, José A. Flores Livas and Marcin Dulak for the extensive calculations.

We further added to the TDDFT time-evolution part of the code. It is now possible to add constant and linearly increasing electric fields. In addition, the TDDFT code now works with DFT+U enabling the investigation of strongly correlated materials exposed to intense laser pulses.

A considerable amount of optimization work was also done which should result in noticeably improved run times.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross

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elk-3.1.12
-Important: fixed an inaccuracy in the scalar relativistic part of the code which has existed for around 12 years; this may slightly affect calculations of heavy elements; special thanks to Stefaan Cottenier, José A. Flores Livas and Marcin Dulak for the extensive calculations
-real-time evolution now works with DFT+U (experimental)
-added 'ramp' vector potential to time evolution code; this can simulate constant and constantly increasing electric fields; see manual for details; see the example Si-ramp
-lots of optimisations everywhere: code should be noticeably faster
-José made some changes to the 'highq' and 'vhighq' options
-fixed bug with non-collinear optimised effective potential (OEP)
-new task (150) writes out the Kohn-Sham-Dirac eigenvalues of the atomic species
-SS added two new f_xc kernels: single iteration bootstrap (fxctype=211) and revised bootstrap (RBO) (fxctype=212), see S. Rigamonti, et al., Phys. Rev. Lett. 114, 146402; added two examples: Ne-RBO and LiF-RBO
-improved the accuracy of the magnetic anisotropy energy (MAE) calculation by rotating the spherical coverings of the spherical harmonic transform; thanks to James Glasbrenner for testing
-David Ernsting found and fixed a bug in the Compton interpolation routine
-improved the stability of structural optimisation
-removed the smoothing option from the exchange-correlation magnetic field source projection routine
-the number of first-variational states for magnetic systems was twice as large as it needed to be: now fixed
-improved the vim syntax highlighting generator; run 'make vim' again
-organised the examples into categories
-minor bug fixes and improvements
-note for developers: changed some of the variable names related to atomic species (purely cosmetic)