Closed MSallermann closed 5 years ago
Merging #495 into develop will decrease coverage by
0.07%
. The diff coverage is72.09%
.
@@ Coverage Diff @@
## develop #495 +/- ##
===========================================
- Coverage 51.51% 51.43% -0.08%
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Files 82 82
Lines 9473 9454 -19
===========================================
- Hits 4880 4863 -17
+ Misses 4593 4591 -2
Please test the CUDA version once more after my changes and let me know if everything works as expected.
DDI:
mu_s != 1
,lattice_constant != 1
and non-normalized bravais-vectors)Geometry (maybe discuss if this makes sense):
geometry->cell_atoms
is now not longer scaled with the lattice_constant in the constructor of the geometry class. This makes the behaviour of the bravais vectors and basis vectors more uniform. This only changes how a distance is calculated within the code and nothing for the user! Before it was:dist = lattice_constant * ( da * bravais_vector[0] + ... ) + cell_atoms[i]
now it is:dist = lattice_constant * ( da * bravais_vector[0] + ... + cell_atoms[i] )
Other: