Elk version 1.3.30 released

Dear All,

Elk version 1.3.30 has just been released.

Included in this release are some of the requests made at the CECAM Elk Tutorial in Lausanne. Several other optimisations, bug fixes and improvements have also been made.

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


-removed factor of 2 from the BSE exchange term, this has little effect on spectra in the optical range; spotted by Markus Meinert after careful investigation of core-state BSE spectra
-M. Meinert also improved the 'CaO-BSE-core' and 'Fe-XMCD' examples
-fixed problem with symmetry discovered by Alexey Baranov
-calculation of the partial DOS is now parallel, thanks to suggestions from Anton Filanovich
-various optimisations; including some ideas from Anton Kozhevnikov
-iterative diagonalisation is now much faster
-improved the adaptive mixing scheme
-improved the initial stability of the self-consistent loop, thanks to discussions with Lars Nordstrom
Notes for developers
-inverse indices from 'idxis', 'idxia', 'idxil' and 'idxim' for species, atoms and angular momenta are now available, thanks to A. Kozhevnikov
-the arguments to hmlaa, hmlalo, hmllolo, olpaa, olpalo, olplolo have changed

Posted by John Kay Dewhurst 2011-08-19

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