Gathering matrices before dumping chk file #283
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Fixes wannier-developers#278 In the parallel code, the `u_matrix` is distributed in `u_matrix_loc`. However, the `write_chkpt` routine writes on file the content of the `u_matrix` that was not updated during the wannierisation but only at the end. Therefore, the code was always restarting from the results of the disentanglement (unless it was stop appropriately with a fixed number of steps). Now we gather the `u_matrix_loc` and `m_matrix_loc` just before dumping, in the `wannierise.F90` file. Note that gathering is not needed in the main program file because the dumping of the .chk file there happens right after the disentanglement, where the u_matrix is still not scattered. Also, I'm not 100% sure that also the `m_matrix_loc` needs to be gathered, but anyway this is what is done at the end of the cycle in `wann_main` so it shouldn't harm (at worst it can be a bit less efficient). Final note: this is very hard to test automatically, so I couldn't do a proper testing of this PR.
Codecov Report
@@ Coverage Diff @@
## develop #283 +/- ##
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- Coverage 63.31% 62.81% -0.5%
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Files 29 29
Lines 17979 17767 -212
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- Hits 11383 11161 -222
- Misses 6596 6606 +10
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jryates
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Jul 25, 2019
manxkim
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Jan 10, 2021
…restart Gathering matrices before dumping chk file
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Fixes #278
In the parallel code, the
u_matrixis distributedin
u_matrix_loc. However, thewrite_chkptroutinewrites on file the content of the
u_matrixthat was notupdated during the wannierisation but only at the end.
Therefore, the code was always restarting from the results
of the disentanglement (unless it was stop appropriately
with a fixed number of steps).
Now we gather the
u_matrix_locandm_matrix_locjustbefore dumping, in the
wannierise.F90file.Note that gathering is not needed in the main program file
because the dumping of the .chk file there happens right
after the disentanglement, where the u_matrix is still not
scattered.
Also, I'm not 100% sure that also the
m_matrix_locneeds to begathered, but anyway this is what is done at the end of the
cycle in
wann_mainso it shouldn't harm (at worst it can bea bit less efficient).
Final note: this is very hard to test automatically, so I
couldn't do a proper testing of this PR.