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44 Commits

Author SHA1 Message Date
Hyungjun Lee 6e2d79a676 Update test-suite/epw_mob/si.eig 2022-05-24 20:21:38 +00:00
Kyle Bushick 64b123724c add zero size allocation of et_ks for epwread case 
add two additional epw_mob tests to test-suite
 2022-05-24 11:35:27 -07:00
Samuel Ponce cd88f74634 Update test-suite to remove kmaps 
Add nr max to  rgd_blk_der + cleaning.
 2021-06-08 10:33:47 +02:00
Samuel Ponce 1d3e0cc9f5 Various modifications 
1) Add degeneracy treatment to dmewan2bloch to mirror the one done in vmewan2bloch

2) change the vme input from logical to CHARACTER with value 'dipole' and 'wannier'.

3) Upgrade version number of EPW to v5.4b

4) Add a warning to user when using system_2d input
 2021-06-03 13:12:38 +02:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Eisuke Kawashima 40cb01a6a4
Miscellaneous updates 
- fix shebang
- add `-f` for `rm`
 2020-07-22 04:22:35 +09:00
zx199323 e7de9fb46f minor fixes 2020-07-15 13:01:03 -04:00
zx199323 8a3ce6f7e8 Merge branch 'develop' into temperatures 2020-07-10 14:55:56 -04:00
Hyungjun Lee c5c36bd443 bug fix and clean-up 2020-07-09 19:46:18 -05:00
zx199323 988d6a965d inputs in test-suite updated except for supercond 2020-07-08 11:38:13 -07:00
Hyungjun Lee 5fd6c942d3 Removal of some inputs 2020-04-22 20:17:10 -05:00
Hyungjun Lee bf56db0f18 Update EPW/examples/diamond/epw/epw.in, EPW/examples/diamond/epw/epw2.in, EPW/examples/diamond/epw/epw3.in, EPW/examples/gan/epw/epw.in, EPW/examples/mgb2/epw/epw.in, EPW/examples/sic/epw/epw.in, EPW/src/dvqpsi.f90, test-suite/epw_base/epw.in, test-suite/epw_base/epw1.in, test-suite/epw_base/epw10.in, test-suite/epw_base/epw2.in, test-suite/epw_base/epw3.in, test-suite/epw_base/epw4.in, test-suite/epw_base/epw5.in, test-suite/epw_base/epw6.in, test-suite/epw_base/epw7.in, test-suite/epw_base/epw8.in, test-suite/epw_base/epw9.in, test-suite/epw_mob/epw1.in, test-suite/epw_mob/epw2.in, test-suite/epw_mob/epw3.in, test-suite/epw_mob/epw4.in, test-suite/epw_mob_ibte/epw1.in, test-suite/epw_mob_ibte/epw2.in, test-suite/epw_mob_ibte/epw3.in, test-suite/epw_mob_ibte_sym/epw1.in, test-suite/epw_mob_ibte_sym/epw2.in, test-suite/epw_mob_ibte_sym/epw3.in, test-suite/epw_mob_ibte_sym/epw4.in, test-suite/epw_mob_ibte_sym/epw5.in, test-suite/epw_mob_ibte_sym/epw6.in, test-suite/epw_mob_ibte_sym/epw7.in, test-suite/epw_mob_ibte_sym/epw8.in, test-suite/epw_pl/epw1.in, test-suite/epw_polar/epw1.in, test-suite/epw_polar/epw2.in, test-suite/epw_polar/epw3.in, test-suite/epw_super/epw1.in, test-suite/epw_super/epw2.in, test-suite/epw_trev/epw1.in, test-suite/epw_trev_uspp/epw1.in, test-suite/not_epw_comp/epw1.in, test-suite/not_epw_scdm/epw1.in, test-suite/not_epw_scdm/epw2.in, test-suite/not_epw_scdm/epw3.in files 2020-02-13 22:20:45 +00:00
Paolo Giannozzi 94cb89a417 Duplicated variables for pressure and fictitious cell mass merged. 
Some cleanup here and there. Test updated to avoid bogus error message.
 2019-12-30 17:22:36 +01:00
Samuel Ponce e681336f71 Update benchmark input variables. 2019-11-20 15:50:54 +01:00
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