725afd9579
Updating test-suite for compatibility with new Fermi energy protocol
2021-02-04 20:48:02 +01:00
a1d336b78d
Tests aligned to the new calculation of the Fermi energy. Several cases
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had inaccurate Fermi energies (displaced towards the bottom of the CB)
that now look more correct (more or less in the middle of the gap)
2021-02-02 15:01:41 +00:00
7a93f40ccf
[skip-CI] Miscellaneous changes to test-suite to avoid bogus errors after
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change in default for diagonalization
2020-06-02 08:20:54 +00:00
3fd90dc1f4
[skip-CI] test-suite again
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Check on relative accuracy of pressure in test-suite removed; the threshold
for pressure convergence in one test, recently reduced, reverted to previous
value. Should be sufficient to ensure that all tests pass for qe-gpu as well.
There aren't compelling reasons to check for relative discrepancies in
pressure anyway: the absolute error should be a sufficient test.
2019-10-29 14:47:07 +01:00
ebc3b390a8
Pressure convergence threshold reduced for test vc-relax1
2019-10-25 12:02:42 +02:00
8d7e3fbb87
Added test for undocumented "treinit_gvecs" option. Cleanup, more
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explanations on how grids are restarted; there was a hidden call
to "scale_h" that was done only when extrapolating the potential.
2019-05-27 15:08:26 +00:00
b12dbcf7ec
Removal of first batch of erroneously added files
2019-01-17 16:47:49 +01:00
19e0230dd2
some last-minute updates
2019-01-16 10:58:26 +01:00
232a2fbe57
Reference to SVN in the names of test-suite benchmark files and in the
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developer manual removed. Maybe it would be preferrable to have benchmarks
from a given reference version?
2018-07-18 15:15:46 +02:00
3a67445fdd
Added check for case of LSDA with final nonmagnetic structure.
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In that case, a further run is done with nonzero initial magnetization,
to prevent falling into a local minimum zith zero magnetization.
2018-04-16 17:35:34 +02:00
3321b0b40e
In the definition of PBE and PBE-like functionals, several constants were
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truncated to a small number of significant digits. This is completely
irrelevant in terms of resuts but stll sufficient to yield very small but
visible discrepancies with respect to other XC implementations. I have
converted to full precision all such constans I have spotted. There might
be more cases like these.
PW tests updated: a number of small changes, fixes and corrections
affecting the numerical results had accumulated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13592 c92efa57-630b-4861-b058-cf58834340f0
2017-07-12 08:26:45 +00:00
f732ed8f44
Updated reference test-suite (PW and CP only)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13370 c92efa57-630b-4861-b058-cf58834340f0
2017-03-03 00:04:22 +00:00
cab03890b1
Regenerating all test-suite reference outputs (last time before move it into an external repo)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13285 c92efa57-630b-4861-b058-cf58834340f0
2017-02-05 21:19:46 +00:00
6328b8c82c
Reference benchmarks regenerated (PW and CP)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13070 c92efa57-630b-4861-b058-cf58834340f0
2016-10-02 19:22:13 +00:00
b406ac8632
Refresh all reference outputs for PW and CP
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12349 c92efa57-630b-4861-b058-cf58834340f0
2016-04-24 20:41:57 +00:00
846842b14a
All reference test-suite outputs renamed. There is always going to be a reference output for all tests in the SVN repo, updated when needed. Version tag will change to vX.Y.Z only inside the released package.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12344 c92efa57-630b-4861-b058-cf58834340f0
2016-04-23 10:59:17 +00:00
8229be554c
Reference benchmark outputs v5.3.0
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11963 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 12:43:46 +00:00
9d16702588
Removed old reference output
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11960 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 11:01:54 +00:00
c8eedeb702
Removed aux files
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11958 c92efa57-630b-4861-b058-cf58834340f0
2016-01-08 10:56:27 +00:00
200d745ac4
Deleted aux files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11923 c92efa57-630b-4861-b058-cf58834340f0
2015-12-27 13:08:56 +00:00
48405e66d4
Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0
2015-12-26 19:40:22 +00:00
Flaviano José dos Santos