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21237 Commits

Author SHA1 Message Date
Paolo Giannozzi 7141b05c86 XClib has a dependency upon upflib via xmltools (in the test) 2021-10-22 21:10:02 +02:00
Paolo Giannozzi c742f62288 Message clarified 2021-10-22 21:09:00 +02:00
Paolo Giannozzi 266e79eb3a END SUBROUTINE cleanup 2021-10-22 21:08:25 +02:00
Ye Luo 4fd0d2c167 Merge branch 'fix_fft_test' into 'develop' 
fix fft unit tests

See merge request QEF/q-e!1552
 2021-10-22 15:12:23 +00:00
Pietro Bonfa f9f2609873 Fixed Makefile 2021-10-22 10:36:01 +02:00
Pietro Bonfa 3ed9a958d3 Oops, I forgot it starts from start (see changes to understand)! Also removed useless copy. 2021-10-22 10:25:44 +02:00
Paolo Giannozzi 8a41cfca09 make.depend updated 2021-10-22 10:25:36 +02:00
Paolo Giannozzi 2d38ce4b90 Compilation 2021-10-22 10:24:23 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
Ye Luo da7468e23f Merge branch 'us_acc' into 'develop' 
USPP managed with OpenACC

See merge request QEF/q-e!1543
 2021-10-21 21:21:59 +00:00
Ye Luo 3d59d47561 Fix syntax error in comments. 2021-10-21 14:48:27 -05:00
Pietro Delugas c4d7af9a99 adding some notes to keep track of Ye's review. 2021-10-21 17:27:03 +00:00
Pietro Delugas cc7d77708b adding CI for checking whole uning NVHPC for CPU 2021-10-21 16:40:58 +00:00
giannozz e17b9b110d Merge branch 'bader' into 'develop' 
Poor-man's all-electron charge reconstruction for Bader analysis

See merge request QEF/q-e!1507
 2021-10-20 12:35:16 +00:00
giannozz 3639743f63 Merge branch 'cherry-pick-9f814309' into 'develop' 
Update brillouin_zones.tex to make the lattice vectors of ibrav=7 consistent...

See merge request QEF/q-e!1599
 2021-10-20 12:21:48 +00:00
giannozz c9ef4f18a9 Merge branch 'XClib-fixes' into 'develop' 
XClib few fixes

See merge request QEF/q-e!1595
 2021-10-20 12:11:33 +00:00
giannozz 9b5e8d23f2 Merge branch 'test_again' into 'develop' 
Another attempt to fix tests

See merge request QEF/q-e!1598
 2021-10-20 12:02:44 +00:00
Pietro Delugas f7bf4a62c4 Merge branch 'new_fix_for_blockef_GS' into 'develop' 
fixing one more failing case for blocked Gram-Schmidt gpu version

See merge request QEF/q-e!1597
 2021-10-20 11:22:26 +00:00
Minkyu Park 6dd5ad1263 Update brillouin_zones.tex to make the lattice vectors of ibrav=7 consistent with the definition of input_pw.* 
(cherry picked from commit 9f8143096436cfa436121deb4b0e672bc23ccb2b)
 2021-10-20 11:11:35 +00:00
Pietro Bonfa 0ae2ec1c49 Check all g vectors in all tests, fixed accuracy loss, removed unused variables 2021-10-20 12:54:14 +02:00
Paolo Giannozzi 743658aa5e Another attempt to fix tests 
Volume testing extracted from geometry testing, with larger threshold
 2021-10-20 12:50:13 +02:00
Pietro Delugas 6179ad15a7 fixing one more failing case for blocked Gram-Schmidt gpu version 2021-10-20 12:10:36 +02:00
Pietro Bonfa 00ae01e896 Comments 2021-10-20 09:57:41 +02:00
Ye Luo f1732b5a24 Merge branch 'fix-xclib-error' into 'develop' 
Fix xclib unit test depdency and enable unit tess in CI

See merge request QEF/q-e!1594
 2021-10-19 16:33:21 +00:00
phibeck 05ad46f082 Charge self-consistent DFT+DMFT implementation 
* based on interrupted nscf run with 'exit_status = 131' using
  stop/restart functionality
* scf loop with 'electron_maxstep = 1', 'dmft = true' and
  'dmft_prefix'
* skip diag_bands() in the first iteration
* in between c_bands() and sum_band(): read 'band_window' and non-
  diagonal 'delta_N' from hdf5 archive in dmft_update()
* update previous weights in dmft_update() and evcs in sum_band_k()
* exit scf loop after 1 iteration

* test in "/PW/examples/example14"
* release notes
 2021-10-19 12:17:58 -04:00
fabrizio22 add0dc262c XClib - SCAN0 exx removed (now in libxc) 2021-10-19 18:05:04 +02:00
fabrizio22 66900e98f5 XClib - minor fixes 2021-10-19 17:21:59 +02:00
Ye Luo 41aef76228 Fix CMake. 2021-10-19 09:40:09 -05:00
Pietro Bonfa f6610c6303 Removed useless computation of global g offset 2021-10-19 16:29:18 +02:00
Ye Luo deee667f9a Run unit test in CI. 2021-10-19 08:54:05 -05:00
Pietro Bonfa 8df478ebf7 Not only gamma! (or a bunch of other vectors on the various procs) 2021-10-19 14:27:27 +02:00
Pietro Bonfa eb247841cc Populate g vectors correctly in invfft 2021-10-19 13:59:09 +02:00
Fabrizio Ferrari 28e6a3ddab XClib - dft_refs fix 2021-10-19 10:53:14 +00:00
Paolo Giannozzi 092bf5c2c5 Merge branch 'develop' of https://gitlab.com/QEF/q-e into us_acc 2021-10-19 10:00:25 +02:00
giannozz 49c0c81dbd Merge branch 'config_and_tests' into 'develop' 
Misc configure and test-suite changes

See merge request QEF/q-e!1593
 2021-10-19 06:42:48 +00:00
giannozz 0bcd3a94a5 Merge branch 'fix_rmm_diagonalization' into 'develop' 
fixing  more bound issues in blocked Gram-Schmidt for GPUs

See merge request QEF/q-e!1591
 2021-10-19 06:42:26 +00:00
Pietro Bonfa 7bbf02fbf4 Adding g-vector map generation 2021-10-19 08:34:30 +02:00
Paolo Giannozzi c96a8b0b42 Misc configure and test-suite changes 
- option --enable-static added, replaces current --enable-shared
- option --enable-shared reserved for position-independent objects
- whil waiting for better ideas: threshold for volume testing increased to
  avoid a remaining buildbot failure
- small documentation updates
 2021-10-18 21:36:18 +02:00
Paolo Giannozzi 75a783a2ef Oops ... bad check 2021-10-18 18:02:53 +02:00
Ye Luo c4d9064315 Fix xclib test dependency. 2021-10-18 08:37:25 -05:00
Ye Luo cb2c0ab612 Merge branch 'xclib_test_fix' into 'develop' 
xclib_test - quick fix

See merge request QEF/q-e!1592
 2021-10-18 13:03:09 +00:00
Fabrizio Ferrari 65dbca44d8 xclib_test - quick fix 2021-10-18 08:27:47 +00:00
Pietro Delugas 3b65738662 fixing one more bound issue in blocked Gram-Schmidt for GPUs 2021-10-18 10:13:33 +02:00
Ye Luo 6efd864795 Merge branch 'fix-xclib-error' into 'develop' 
Fix RETURN in main and xclib_error mismatched args.

See merge request QEF/q-e!1590
 2021-10-17 23:20:32 +00:00
Ye Luo fa8090bf76 Fix RETURN in main and xclib_error mismatched args. 2021-10-17 17:07:02 -05:00
Ye Luo a872dffa72 Merge branch 'fix_test' into 'develop' 
Test changed to avoid failure in serial execution due to numerical differences

See merge request QEF/q-e!1589
 2021-10-17 21:17:51 +00:00
Paolo Giannozzi cc6bb68bac Merge branch 'develop' of gitlab.com:giannozz/q-e into bader 2021-10-17 09:37:51 +02:00
Paolo Giannozzi 28e0d4c508 Test changed to avoid failure in serial execution due to numerical differences 2021-10-17 09:26:07 +02:00
giannozz 3d1f25b2f0 Merge branch 'XClib-updates-fixes' into 'develop' 
XClib updates fixes tests

See merge request QEF/q-e!1585
 2021-10-16 09:02:36 +00:00
giannozz 75d23857c8 Merge branch 'fix_rmm_diagonalization' into 'develop' 
fix_issue_in_rmm_diagonalization for CUDA + MPI

See merge request QEF/q-e!1588
 2021-10-15 18:58:29 +00:00