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49 Commits

Author SHA1 Message Date
Paolo Giannozzi 88c2279216 Unimplemented spline interpolation removed from QEHeat 2022-01-23 13:10:18 +01:00
Paolo Giannozzi 50127db13b Printout of parallel information moved to where parallelism is set up 
QEHeat aligned to the new version of "setup" (all_currents.x is the only code
beyond pw.x that calls "setup") - UNTESTED
 2022-01-06 14:53:17 +01:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Tone Kokalj 2a14825908 version set to 7.0 2021-12-18 20:22:17 +01:00
Riccardo Bertossa 570061449a [QEHeat] fix compilation ONLY on gpu 
oops forgot a dirty file for running the test suite on the cluster
 2021-11-20 20:46:25 +01:00
giannozz bc0c5928ae Merge branch 'laxlib-comm' into 'develop' 
Laxlib initialization based on communicator

See merge request QEF/q-e!1627
 2021-11-19 21:02:12 +00:00
Eisuke Kawashima fda20be88d
Update DOI URLs 
See https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2021-11-14 06:47:14 +09:00
Ye Luo 13e00cc76f Respect communicator when initializing laxlib. 2021-11-12 19:30:18 -06:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Riccardo Bertossa 3026f4c593 [QEHeat] fix compilation. 
tests for all_currents.x are passing
 2021-09-05 14:03:57 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo ad8a331aea Minor changes to vkb and igk_d in QEHeat 2021-09-03 09:49:39 +02:00
Ivan Carnimeo 9698f31ab8 All codes updated with USE uspp_init 2021-09-01 22:46:44 +02:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Riccardo Bertossa aa35e27909 [QEHeat] renamed function, updated article information 2021-08-22 14:54:19 +02:00
Riccardo Bertossa e2affce154 Merge branch 'develop' of https://gitlab.com/QEF/q-e into 3pt 2021-08-18 22:09:21 +02:00
Riccardo Bertossa aebeda522c module with routine to compute wfc velocity in the parallel gauge is renamed to wave_gauge 2021-08-16 15:32:28 +02:00
Ye Luo 5185853e76 Add executables missing in CMake. 2021-07-21 12:06:35 -05:00
Riccardo Bertossa 7d45d901a7 [QEHeat] make doc 2021-07-20 11:43:41 +02:00
Riccardo Bertossa 018ab15c14 [QEHeat] updated doc 2021-07-20 11:38:40 +02:00
Riccardo Bertossa 025c81982c [QEHeat] added input option to continue when a step does not converge 2021-07-20 10:00:27 +02:00
Paolo Giannozzi b082742896 [skip-CI] Small documentation fixes 2021-07-20 08:34:00 +02:00
Paolo Giannozzi 1518a16984 More small fixes 2021-07-17 09:58:25 +02:00
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
Riccardo Bertossa 06a2b556fc Merge branch '3pt' of gitlab.com:rikigigi/qe-thermalcurrents into 3pt 2021-06-30 11:33:40 +02:00
Riccardo Bertossa 1b7c6c2d04 [QEHeat] small fix 2021-06-30 08:02:00 +02:00
Riccardo Bertossa dc736ef385 [QEHeat] forgot a broadcast, fixed previous commit 2021-06-22 18:10:56 +02:00
Riccardo Bertossa 6e58120fee [QEHeat] modified by appending the calculation id outdir when using the trivial parallelization option over the trajectory timesteps 2021-06-22 17:39:31 +02:00
Riccardo Bertossa 915d3be1ae [QEHeat] added option to select a range of steps among the full range 
(used to submit many jobs, one for each part of the trajectory,
with a simpler bash script)
 2021-06-21 18:24:54 +02:00
Riccardo Bertossa c1bc0b9fd4 [QEHeat] updated README in example folder 2021-06-11 17:48:02 +02:00
Riccardo Bertossa 8247376811 removed unused variable 2021-06-08 12:41:26 +02:00
Riccardo Bertossa dde75dff91 make depend + created wave_parallel module 
to compute the wavefunction derivative in the parallel transport gauge
 2021-06-05 00:17:43 +02:00
Riccardo Bertossa dd2fdbe0bf fixed clocks, added clock for everything 2021-06-04 18:26:51 +02:00
Riccardo Bertossa f9ffef381a [QEHeat] added dep in cmake (Ye Luo) 
https://gitlab.com/QEF/q-e/-/merge_requests/1408#note_592676695
 2021-06-04 08:59:09 +02:00
Riccardo Bertossa cf351c78eb Merge branch '3pt' of gitlab.com:rikigigi/qe-thermalcurrents into 3pt 2021-06-01 19:32:23 +02:00
Riccardo Bertossa 80aece0a1a fixed link in cmake 2021-06-01 19:32:06 +02:00
Aris 114ccea8c6 removed unused Argon pseudo from README 2021-06-01 18:29:02 +02:00
Aris e0d453969c removed no longer existent test directory from main README 2021-06-01 18:09:19 +02:00
Aris 714376af58 added names of pseudos used by the example in README 2021-06-01 18:03:56 +02:00
Aris 6aed3a28c4 fixed description of Example 3 2021-06-01 17:56:24 +02:00
Aris 68470287d3 Merge branch '3pt' of gitlab.com:rikigigi/qe-thermalcurrents into 3pt 2021-06-01 17:52:40 +02:00
Aris 67d0d75809 updated README 2021-06-01 17:52:22 +02:00
Riccardo Bertossa d362ff4b09 [QEHeat] added CMakeLists.txt 2021-06-01 17:09:27 +02:00
Riccardo Bertossa fbf68e8b9b [QEHeat] added pseudo location of examples directory 2021-05-31 16:05:25 +02:00
Riccardo Bertossa 3e01c1898b [QEHeat] make doc 2021-05-31 13:03:23 +02:00
Riccardo Bertossa 2799926c64 [QEHeat]: updated arxiv, output of the program with articles refereces 2021-05-31 13:01:54 +02:00
Riccardo Bertossa d2e8eba627 make depend + fix Makefile of QEHeat 2021-05-31 12:44:04 +02:00
Riccardo Bertossa 5e3fadd7ec renamed energy_current to QEHeat 2021-05-20 22:52:29 +02:00