a9bc99e345
Update test-farm to add MPI+openMP test.
2019-07-18 22:42:09 +01:00
7524ce1483
Modify the Si psp for the USPP test in EPW.
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Indeed the Si psp was a NC psp and not USPP.
Now both are USPP.
2019-07-18 11:32:42 +01:00
8b3b1b713c
Update the uspp test since USPP only works
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with vme == .true. now.
2019-07-17 12:16:25 +01:00
3bcc0741a9
Change of format in print + no space after "P=" in benchmark =>
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bogus error message in test-suite (xdm). Space added to benchmark.
2019-07-10 22:51:24 +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
0d187dc4f7
More minor changes to test-suite. I am not 100% sure but I don't think
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check_pseudo.sh needs to load ENVIRONMENT. Sstill trying to figure out
how to have a more sensible ESPRESSO_ROOT value ...
2019-05-20 21:12:24 +02:00
63bad7a902
[Skip-CI] Minor changes to test-suite
2019-05-20 15:30:39 +02:00
5e11aa51f1
"make clean" wasn't cleaning sufficiently well
2019-05-17 22:31:34 +02:00
52696c802b
Removal of the input variable filukk.
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Change a davcio to read_wf.
2019-05-15 11:47:50 +01:00
43008d4d45
Update of epw_polar/epw3 benchmark.
2019-04-30 18:54:28 +01:00
94986247ea
EPW was relying on some allocatation being present
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in read_file which has been changed in PW.
2019-04-30 18:38:37 +01:00
2eec4d0830
Update 3 polar EPW benchmark and the memcounter
2019-04-28 12:47:35 +01:00
df83585b3a
Change in post-processing superconductivity
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The distance with respect to the Fermi level was not taken into
account when writing on files the superconducting gaps on the Fermi surface.
Issue raised by Miao Gao and solved by R. Margine and S. Ponce.
2019-04-02 23:53:48 +01:00
596a87185d
Modifiction to pp.py script and phonon self-energy
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- Removal of the xml conversion from the pp.py script
- Creation of a separate pp-xml.py script
- Change of sign in the retarded phonon self-energy to match with the
correct Eq. 145 from RMP 89, 015003 (2017)
2019-03-29 17:51:05 +00:00
f48860d1b1
Various fixes
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- Debug dfnk bug (only affect ibte not SERTA).
- Take eig wrt to Fermi level
- Missing spin factors
- Update mobility benchmark (values almost the same but population much closer to 0 as it should be).
2019-03-25 11:37:08 +00:00
0c470ac075
Align EPW with Wannier v 3.0.0
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Also changed EPW version number from 5.0 to 5.1
Add new tests to test vme velocity with the bvec from Wannier (2 new tests).
Remove not needed call to dvanqq2 in epw.f90
2019-02-27 18:14:19 +00:00
b24898c82c
Small fix (Paolo suggestion).
2019-02-25 11:13:37 +00:00
aa77855f0c
Make the pw_plugins works
2019-02-25 10:44:57 +00:00
121edf52c8
[Skip-CI] ATOMIC_POSITIONS and CELL_PARAMETERS cards without units are
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officially deprecated but there were several tests and examples using them
2019-02-23 22:45:29 +01:00
e7917e48a2
More cleanup of obsolete variables in examples
2019-02-22 22:20:39 +01:00
f130340d2a
test-suite cleanup. Test pw_plugins should be actually skipped, but at least now it is correct
2019-02-22 21:40:00 +01:00
c2ef20a5e7
Update to EPW USPP to support time-reversal symm.
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Courtesy of R. Margine.
2019-02-04 18:02:45 +00:00
92d7ce5df2
Update mobility output format.
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Also add transpose (sr) when symmetry is used.
2019-02-04 17:40:27 +00:00
7282a6828e
In test-suite, "make clean" now cleans (hopefully) all output data files
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[note: the reason why test-suite writes data files in test directories
is that we need to prevent two instances of test-suite to write in the
same scratch directory: this may happen with the buildbot ]
2019-01-26 18:00:51 +01:00
47fce6c983
Debug for USPP with EPW in parallel.
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Fixed by Roxana.
2019-01-24 17:01:37 +00:00
0ec4ca0619
EPW make depend updated, uneeded files removed
2019-01-22 22:37:32 +01:00
bcbd660c53
hopefully final lsda rho conversion
2019-01-21 15:20:46 +01:00
8b4f1ab140
Tests updated with stricter convergence, in the hope of removing failures
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in eigenvalue tests due to numerical noise. Minor documentation update.
2019-01-19 09:41:21 +01:00
1172a7d20d
Disable qwindow when doing Superconductivity
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Also disable the epw test on USPP for now.
Lower tolerence for HOMO/LUMO relative accuracy
2019-01-18 19:11:35 +00:00
a929b14f32
Remove files from test-farm
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Also test HOMO, LUMO. Only last occurence.
2019-01-18 17:27:04 +00:00
6eda78b750
Workaround for test-suite error: only last occurrence of the HOMO energy is
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checked. This prevents a bogus error due to discrepancies between the HOMO's
in structural optimization with hybrid functionals, where several occurrences
of the HOMO energy are printed out and older ones do not follow the same logic
as in the newer code.
IMPORTANT NOTICE: the LUMO is no longer checked, and can no longer be checked
without risking to break test-suite again. In order to allow checking it, I
think that we need to modify the message reprinted by the code:
highest occupied, lowest unoccupied level (ev): X Y
into something like
highest occupied level (ev): X , lowest unoccupied: Y
compatible with the message for HOMO alone
2019-01-18 15:51:00 +01:00
0453a5889a
Merge branch 'develop' into 'develop'
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USPP support for EPW
See merge request QEF/q-e!264
2019-01-17 21:16:26 +00:00
2b62ac7baf
Minor corrections, removal of undesired files
2019-01-17 21:49:55 +01:00
818d55e440
USPP support for EPW
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Ultrasoft support for EPW + various cleaning.
Addition of a new uspp test.
- Roxana Margine and Samuel Ponce
2019-01-17 18:25:37 +00:00
ae91b3903e
Second batch of undesired files removed
2019-01-17 16:51:21 +01:00
b12dbcf7ec
Removal of first batch of erroneously added files
2019-01-17 16:47:49 +01:00
e42041360b
Merge branch 'develop' of gitlab.com:QEF/q-e
2019-01-16 21:48:07 +01:00
6019388cf0
Merge branch 'develop' into 'develop'
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merge develop with new lsda
See merge request QEF/q-e!258
2019-01-16 20:17:01 +00:00
f1b4f3d510
Miscellaneous cleanup: release notes, make.depend in EPW, pseudopotentials.
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About the latter: please do not add PP files to the distribution unless
really needed; download them from the web instead.
2019-01-16 21:13:04 +01:00
19e0230dd2
some last-minute updates
2019-01-16 10:58:26 +01:00
2c50695f38
Move the EPW test-suite pseudo
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From the pp directory to q-e/pseudo directory.
2019-01-13 17:07:10 +00:00
4a67ed5942
Addition of a pseudo directory to test-suite.
2019-01-13 13:27:26 +00:00
7ed42041ba
Debug use_ws ==.true. in para
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The wannier centers were not properly bcasted from loadumat.
A test was added to the test-suite to test the new Wigner-Seitz construction
(epw_base/epw10.in)
Various cleaning.
2019-01-11 17:28:44 +00:00
6488d63431
Update of the cumulant
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Now the Cumulant expansion is computed with both convolution and FFT
Courtesy of C. Verdi.
2019-01-11 12:10:53 +00:00
58a3fda0c5
Correction to the indirect absorption routine
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and when external eigenvalues are read (e.g. GW values).
Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 15:16:09 +00:00
869f8a5295
Cumulant spectral function. Update of the routine.
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Courtesy of C. Verdi. The epw9.in test from the test-farm has been updated.
2019-01-09 12:22:43 +00:00
145fc74df1
Select q-point extension to random grids.
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Also modification of the pp.py script to be able to convert dyn file from
text to XML format. Courtesy of Shunhong Zhang.
2018-11-17 16:45:36 +00:00
5757e1c103
Optimization of the selecq routine.
2018-10-29 16:38:04 +00:00
8776b9faf8
Update the EPW make.depend
2018-10-17 11:38:40 +01:00
6a3fd46004
Update of superconductivity
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Issue related to ef and ef0 being different. Courtesy of R. Margine.
Also change from eps2/ry2meV to eps8.
Update of superconductivity reference.
Addition of epf17(:,:,:,:) = czero initialization in the q-loop.
2018-10-17 11:20:57 +01:00
Samuel Ponce