Removed savedb | Fixed error in bandstructure plotting #48
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added 6 commits
August 30, 2024 17:19
Updating with new changes from main repo
- Removed reference to SaveDB from the whole code - Introduced new ElectronsDB database which is a merge of SaveDB and the old ElectronsDB - Extracted functions expand_kpoints and get_path to a separate yambopy.kpoints submodule and removed all their duplicates around the code - Updated and patched all the classes and functions to reflect these changes - Updated and tested existing tutorials - Streamlined YamboExcitonDB.interpolate function, now it is more understandable - Fixed the get_path/bandstructure bug (using reduced coordinates instead of Cartesian for the plots) also in YamboExcitonDB (previously it was only fixed in YamboQPDB) - Increased version number to 0.4
generic DOS/spectral function calculator of the expression: D(w)=C\sum\_i w\_i |M\_i|^2 \delta(w-dE\_i; broad) - Added final fixes to complete the retirement of saveDB
This was referenced Sep 4, 2024
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I also added a new function, |
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I also created a new file Previously, |
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With this patch Issue #6 was finally addressed, merging
YamboSaveDBintoYamboElectronsDB.All the code was updated to reflect this change as
YamboSaveDBwas removed (several other small fixes and updates where introduced, including Issue #30 ). I also updated the tutorial files in order to debug and test the changes.Secondly, there was a bug in the band structure plots, which was probably the cause of the original problem in #28 . The
Pathobject is defined by the user inrlu, and the SKW interpolator also needsrlucoordinates. These were also passed to theBandStructureobject despite the fact that the correct distances are preserved bycccoordinates. By converting the kpoints on the path and thePathobject inccbefore passing everything toBandstructure, the problem of the rectangular lattices is solved. For hexagonal lattices it did not appear sincerluandcccoordinates give rise to similar k-ratios.