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[r416] by paulatz

Optimization done with the highest smearing and highest temperature, which should be fool-proof

2018-02-02 15:30:28 Tree
[r415] by paulatz

Optimized grids working properly in parallel, also done using normalized contribution of each band, which prevents loss of precision for bands with very low linewidth. I'm not sure it was worth, it works better with very small smearing.

Important note: the first value of smearing fro mthe list is used to impose the condition!

2018-02-02 15:13:46 Tree
[r414] by paulatz

Avoid recomputing the frequencies inside isotope_scattering, this is required to have the correct energy when using LO-TO split along a path

2018-02-01 14:57:53 Tree
[r413] by paulatz

More about final state, now the smearing used for the energy axes is no more hardcoded to 1/100 of the max energy, it cn be specified in input with the sigma_e variable, otherwise it defaults to 5*de

2018-02-01 14:57:01 Tree
[r412] by paulatz

More changes related to the final_version polishing

2018-02-01 14:56:04 Tree
[r411] by paulatz

Final state polished, now it outputs also the decomposition of the final state of scattering and cohalescence events, it uses the forumlation with the gaussians that only computes the imaginary part of the self energy, the other code (that uses the full self energy) is still there to be put polished back before final version

2018-02-01 14:55:44 Tree
[r410] by paulatz

Little fixes, preparing parallelization of optimized grids

2018-02-01 14:54:23 Tree
[r409] by paulatz

Added calculation of jdos as defined in Physical Review B 93 (6), 064301

2018-02-01 14:53:46 Tree
[r408] by paulatz

Removed debug module not present in QE svn

2018-01-23 13:07:49 Tree
[r407] by paulatz

1. Important BUGFIX: the scattering of charge density in davcio_drho_d3 was not working any more with pools (giving WRONG RESULTS, in some cases) now it should work again
2. updated all the interfaces to cinterpolate and the uses of nls and nls and the calls to fft with "Dense" to work with the new QE codebase

2018-01-23 10:33:31 Tree
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