Feature ddi fix lattice constant #495
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added 4 commits
January 25, 2019 13:12
- Added lattice constant scaling of bravais_vectors back to FFT_Dipole and Gradient_Direct
- added a lattice_constant of 2.77 instead of 1.0
- Fixed DDI Gradients by addin mu_s scaling
Codecov Report
@@ Coverage Diff @@
## develop #495 +/- ##
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- Coverage 51.51% 51.43% -0.08%
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Files 82 82
Lines 9473 9454 -19
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- Hits 4880 4863 -17
+ Misses 4593 4591 -2 |
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added 5 commits
March 19, 2019 14:29
- fixed a typo that caused compiling errors in cuda version
- so that it is no longer scaled by the lattice constant - therefore changed DDI calculation and generate positions
- use arbitrary not normalized bravais vectors
- cu_write_fft_spin_input had a typo in its arguments
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The cell_atoms and bravais_vectors are now both in units of the lattice_constant, meaning that several calculations had to be updated appropriately. The cell_atoms are now relative to the Bravais vectors, making it easier to re-generate a Geometry when changing parameters through the API. Where it makes sense, the relative positions were replaced by the absolute positions in order to avoid potential confusion. Also removed the quite redundant Geometry_Get_Translation_Vectors function. Also made whitespace changes in all edited files.
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Please test the CUDA version once more after my changes and let me know if everything works as expected. |
The orthogonality between bravais vectors was not checked correctly.
- test_physics provides more information
- changed timestep in solvers.cfg to 1e-3
- for the triangulation of the basis cell + next translations the corners of the parallelogram are now stretched outward from the center - avoids cases where the basis atoms lie on the boundary of the convex hull
This was referenced Mar 22, 2019
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DDI:
mu_s != 1,lattice_constant != 1and non-normalized bravais-vectors)Geometry (maybe discuss if this makes sense):
geometry->cell_atomsis 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: