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20711 Commits

Author SHA1 Message Date
h-mori4 d43d3f2f08 Bugfix in export_upf.f90: allocate use%r and use%rab 2021-07-02 18:05:16 +09:00
Paolo Giannozzi ddc391a453 MPI parallelization of dft-d3 without additional arrays 2021-07-01 22:34:37 +02:00
fabrizio22 fbe0597c47 dft shortname xml restriction removed for vdw 2021-07-01 22:05:28 +02:00
fabrizio22 737981edf6 XClib - small fix on libxc ext params index 2021-07-01 17:06:36 +02:00
giannozz 8c4271e712 Merge branch 'fix_magnons' into 'develop' 
turboMagnon updates

See merge request QEF/q-e!1468
 2021-07-01 15:01:09 +00:00
giannozz 4282e63f27 Merge branch 'some_bugs' into 'develop' 
Bad call to qvan2 + dft-d3 bug

See merge request QEF/q-e!1467
 2021-07-01 15:00:54 +00:00
Samuel Poncé 1ebf7f1cee Merge branch 'Halldevel' into 'EPWschool2021' 
Change nrot --> nsym

See merge request epw/q-e!47
 2021-07-01 13:17:53 +00:00
Samuel Ponce 4d6ed040a6 Update epw_hall/epw2.in results 
The results have changed slightly as a result of using nsym instead of nrot.
In this case of c-BN, nsym = 24 symmetries whereas nrot = 48.

For converged calculations, the results are very close.
The following test was performed: c-BN hole mobility and Hall factor with 7x7x7 coarse q-grid and 14x14x14 coarse k-grid.

Old results (so using 48 symmetries with nrot).
fine k/q grids | SERTA mob | BTE mob | SERTA Hall | BTE Hall
60x60x60           253.78     316.37    0.415522    0.550029
80x80x80           247.41     320.87    0.520748    0.636047
100x100x100        238.28     323.68    0.590421    0.706627

New results (so using 24 symmetries with nsym).
fine k/q grids | SERTA mob | BTE mob | SERTA Hall | BTE Hall
60x60x60           256.05     321.19    0.410918    0.548541
80x80x80           249.04     325.00    0.510724    0.630637
100x100x100        239.39     327.53    0.577516    0.699253
 2021-07-01 15:02:30 +02:00
fabrizio22 51f151d4c7 dft names overlaps fix 2021-07-01 14:50:46 +02:00
Iurii Timrov 964ce91a15 turboMagnon updates 
1) Merge variable b_pol with ipol
2) Replace the pseudo Fe.lda-sg15.UPF by Fe.lda-pseudoDojo.UPF because
   the former has some issues (negative peaks in magnetic spectra)
 2021-07-01 13:07:40 +02:00
fabrizio22 407723bc54 XClib - shortnames restriction for xml removed 2021-07-01 10:48:54 +02:00
Paolo Giannozzi 979ef6bada Updated autoconf scripts - see issue #341 2021-07-01 08:02:01 +02:00
Paolo Giannozzi 25b429b6c1 Fix for dft-d3 stress with MPI (closes issue 344) - may be improved 2021-07-01 07:59:07 +02:00
fabrizio22 5bb9602a96 libxc-more - increased max ID for libxc 2021-06-30 16:27:51 +02:00
fabrizio22 fab58b00f4 libxc-more - possible qe-libxc conflicts fixed in atomic 2021-06-30 16:27:51 +02:00
fabrizio22 81882f1680 libxc-more - possible qe-libxc conflicts fixed 4 2021-06-30 16:27:51 +02:00
fabrizio22 3b4a7200ec libxc-more - possible qe-libxc conflicts fixed 3 2021-06-30 16:27:51 +02:00
fabrizio22 4500a147e6 libxc-more - possible qe-libxc conflicts fixed 2 2021-06-30 16:27:51 +02:00
fabrizio22 e34ad09d4b libxc-more - possible qe-libxc conflicts fixed 2021-06-30 16:27:51 +02:00
giannozz 66421449e3 Merge branch 'hyk.cp_wannier_minimize_fragmentation' into 'develop' 
[CP] Reduce Potential Memory Fragmentation in Wannierlization

See merge request QEF/q-e!1465
 2021-06-30 13:22:30 +00:00
giannozz 7d19b4ff43 Merge branch 'fix2' into 'develop' 
Bugfix in turboLanczos

See merge request QEF/q-e!1464
 2021-06-30 13:21:07 +00:00
giannozz 577e20a3eb Merge branch 'fix' into 'develop' 
Minor changes due to the recently introduced turboMagnon code

See merge request QEF/q-e!1462
 2021-06-30 13:20:43 +00:00
Paolo Giannozzi 82f5906dda A recent removal of dependencies in dft-d3 resulted in addition of a bug. 
Remove make.depend.dftd3: it is no longer needed or used.
 2021-06-30 14:56:28 +02:00
Paolo Giannozzi 288b4ff8a4 Bad call to qvan2 2021-06-30 13:17:33 +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
Hsin-Yu Ko 9082ae0098 revert accidental changed during previous merge of develop branch 2021-06-29 15:08:06 -04:00
Hsin-Yu Ko 784bba2868 Merge branch 'develop' into hyk.cp_wannier_minimize_fragmentation 2021-06-29 15:05:29 -04:00
Hsin-Yu Ko 1450415300 revise test case 2021-06-29 15:01:23 -04:00
giannozz e388497e9f Merge branch 'dispersion_acc' into 'develop' 
Dispersion dft-d3 parallelized over MPI and accellerated by OpenACC

See merge request QEF/q-e!1461
 2021-06-29 18:34:09 +00:00
Hsin-Yu Ko f560d42f04 use appropriate buffer 2021-06-29 14:33:28 -04:00
Hsin-Yu Ko ea4c5fa367 Merge remote-tracking branch 'origin/master' into hyk.cp_wannier_minimize_fragmentation 2021-06-29 14:06:16 -04:00
Iurii Timrov 48614598ff Bugfix in turboLanczos for the case of hybrids + d0psi_rs=.true. + 
ipol/=4 - mismatch in the dimensions of the arrays "r" and "origin"
in the routine "shift_d0psi".
 2021-06-29 18:45:16 +02:00
Hsin-Yu Ko 7e13530d47 reuse nspin>1 buffers 2021-06-29 12:44:14 -04:00
Hsin-Yu Ko 9cde19f749 add test cases 2021-06-29 12:32:32 -04:00
Iurii Timrov a48613cfee Minor changes due to the recently introduced turboMagnon code 2021-06-29 16:43:46 +02:00
giannozz 77d2189ea5 Merge branch 'misc' into 'develop' 
Various small things

See merge request QEF/q-e!1458
 2021-06-29 09:35:42 +00:00
giannozz 56615913d2 Merge branch 'add-ctest-benchmark' into 'develop' 
[CMake] Add benchmark to ctest

See merge request QEF/q-e!1460
 2021-06-29 09:35:19 +00:00
Samuel Ponce e9e154c146 Add test extraction on Hall factor. 2021-06-29 11:25:04 +02:00
Samuel Ponce 073ba2421c Change nrot --> nsym 
Also add a call to errore for now when system_2d is used.
 2021-06-29 11:11:49 +02:00
Ivan Carnimeo b717f509f2 DFT-D3: some clocks removed 2021-06-29 10:54:45 +02:00
Ivan Carnimeo 3030e447ee DFT-D3: Dependencies updated 2021-06-28 16:27:37 +02:00
Ivan Carnimeo 857cb01d65 DFT-D3: MPI and OpenACC added 2021-06-28 11:12:54 +02:00
Ivan Carnimeo c67bcb5e52 DFT-D3: clock print 2021-06-28 09:19:23 +02:00
Ye Luo c15f94f003 Add QE_ENABLE_BENCHMARK CMake option. 2021-06-28 00:14:03 -05:00
Ye Luo b6e30523ec Update comments in test-suite/ctest_runner.sh 2021-06-27 23:44:24 -05:00
Ye Luo 98901cc0d6 Merge branch 'adjust-ctest-labels' into 'develop' 
[CMake] Adjust ctest labels

See merge request QEF/q-e!1459
 2021-06-28 04:33:58 +00:00
Ye Luo 44559a2488 Add benchmark via CTest. 2021-06-27 23:10:50 -05:00
Ye Luo 1379b9f00f Update ctest labels. 2021-06-27 22:34:38 -05:00
Ye Luo 06e5783b72 Fix GNU warning. 2021-06-27 13:28:11 -05:00