Samuel Ponce
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
Samuel Ponce
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
Samuel Ponce
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
giannozz
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
fabrizio22
19e0230dd2
some last-minute updates
2019-01-16 10:58:26 +01:00
Samuel Ponce
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
Samuel Ponce
4a67ed5942
Addition of a pseudo directory to test-suite.
2019-01-13 13:27:26 +00:00
Samuel Ponce
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
Samuel Ponce
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
Samuel Ponce
5757e1c103
Optimization of the selecq routine.
2018-10-29 16:38:04 +00:00
Samuel Ponce
130204d63e
Bug in parallel raised by test-farm
2018-10-16 22:01:59 +01:00
Samuel Ponce
dd817a575a
Cleaning and optimization in EPW
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1) Complete re-writing of the IBTE (at least an order of magnitude faster).
2) Supporting both k-point symmetry and no-symmetry
3) Creating of a few new modules
4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
epw_mob_ibte_sym is much faster.
2018-10-16 17:06:08 +01:00
Samuel Ponce
1cf7322507
Update epw test-farm
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(see previous commit).
2018-10-11 16:05:38 +01:00
Samuel Ponce
cec8d38b08
Updated tests following the recent change in sym.
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Symmetries are now detected in the case of frac. translation
and the FFT grid is commensurate.
2018-08-29 15:28:25 +01:00
Paolo Giannozzi
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
Samuel Ponce
66eed22682
Change -\tau to +\tau for wigner_g
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Update EPW test-farm.
2018-07-03 15:19:16 +01:00
Samuel Poncé
1e16c0491f
Update of the EPW test-suite following the new WS vectors
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Also correct some small bugs.
2018-07-01 16:28:40 +01:00
sponce
800f1da781
Addition of timing information to mobility
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And teaking of mobility test-farm.
2018-06-19 15:54:53 +01:00
sponce
616ace204c
Correct from ecut 15 to 20 in epw_mob/nscf
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Sligthly increase tol for mobility to speedup
calculations on the test-farm.
2018-06-19 09:41:32 +01:00
Samuel Ponce
a0281acc6c
Tweaking the test-suite to pass on Buildbot for EPW
2018-06-18 17:00:59 +01:00
Samuel Ponce
b797f4bb4e
Debug a summing problem in displayed mobility
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in parallel.
2018-06-18 14:17:13 +01:00
Samuel Ponce
1f237eaacf
EPW test-suite
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1) Addition of testing for IBTE
2) Speedup the epw_polar test by reduction of ecut from 60 Ry to 20 Ry
3) Update of the epw_mob tests because of change in printing format
2018-06-18 10:59:37 +01:00
Samuel Ponce
a9916f8da2
Removal of parallel_k and parallel_q flags.
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parallel_q was not used and lead to large code duplications.
2018-05-04 17:41:45 +01:00
Samuel Ponce
d481fe3576
Tweaking for the ind. abs. EPW test.
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Also sligthly increase lambda2 for PH
from 9.0e-2 to 9.5e-2.
2018-04-10 12:48:10 +01:00
Samuel Ponce
94bbf550e3
Make the test faster by reducing grids.
2018-04-09 17:55:41 +01:00
Samuel Ponce
ead720d9f7
New feature in EPW: Indirect absorption
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Also adding a test on that in the test-suite.
2018-04-09 13:25:35 +01:00
Samuel Ponce
ab8244e14a
Debug when etf_mem==2
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Update the EPW test-suite for mobility and new pp.py script.
2018-03-27 18:16:18 +01:00
Samuel Ponce
714c07d37a
Addition of a test for mobility.
2018-02-15 19:00:55 +00:00