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30 Commits

Author SHA1 Message Date
Samuel Ponce e67c9e9dd9 Change the default vme == .false. to .true. 2019-09-21 17:09:48 +01:00
Samuel Ponce 041a97633e Debug in para 
Update reference files.
Warning: epw_mob_ibte_sym/epw5.in reference test changed a lot !
 2019-09-16 11:54:57 +01:00
Samuel Ponce 596a87185d Modifiction to pp.py script and phonon self-energy 
- 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. 
Also add transpose (sr) when symmetry is used.
 2019-02-04 17:40:27 +00:00
Samuel Ponce a929b14f32 Remove files from test-farm 
Also test HOMO, LUMO. Only last occurence.
 2019-01-18 17:27:04 +00:00
giannozz 6019388cf0 Merge branch 'develop' into 'develop' 
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 
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 
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. 
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 
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 
(see previous commit).
 2018-10-11 16:05:38 +01:00
Samuel Ponce cec8d38b08 Updated tests following the recent change in sym. 
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 
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 
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 
Also correct some small bugs.
 2018-07-01 16:28:40 +01:00
sponce 800f1da781 Addition of timing information to mobility 
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 
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 
in parallel.
 2018-06-18 14:17:13 +01:00
Samuel Ponce 1f237eaacf EPW test-suite 
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. 
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. 
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 
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 
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