Periodic contacts #1301
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Periodic contacts #1301
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bhourahine
added
bug
library: negf
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #1301 +/- ##
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+ Coverage 69.79% 69.81% +0.01%
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Files 227 228 +1
Lines 42514 42476 -38
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- Hits 29672 29653 -19
+ Misses 12842 12823 -19
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Will deffer extending contacts to the contact distance to another PR. |
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Solve structure folding without inversion for lattice vectors. Contact geometry aware periodic wrapping. Pseudo-inverse to solve folding. Change folding to int not floor. Lattice point generation and folding to unit cell now aware not to do this in lattice directions parallel to contacts. Common routine for lattice inverses. Also slight cleanup of helical case, as was allocating redundant array. Fixed test for periodicity when there are contacts parallel to all lattice vectors. Fix some comments in the lapack wrappers. Also some clean up for routine variable comments Recalculate regression cases where the geometry was seriously broken (note, these may need re-checking later): C-chain+U C-chain+Uspin C-chain_allSteps The manifested as force failures in regression (with a truncated contact on one side and an extended on on the other of the device). Correct keyword for degeneracy in perturbation: Change "Pertub" to "Perturb" and make it an absolute value instead of scale for machine eps. Default now 1 nH Recompute affected test, as states were split by larger than old default of 128*eps. Option to save extended coord() array to file.
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Fixes transport calculation periodic geometries