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21005 Commits

Author SHA1 Message Date
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
giannozz f5e62184a3 Merge branch 'spinorb' into 'develop' 
Spin-orbit cleanup

See merge request QEF/q-e!1604
 2021-10-24 10:01:09 +00:00
Paolo Giannozzi 92e2238e35 More spin-orbit cleanup 
I didn't like the way spin-orbit-related variables were distributed between
upflib and the main code. Now upflib has an internal flag for spin-orbit
calculations, set when variables are allocated to the same value as in the
main code (and not the oher way round). Given the small number of variables
left in spin-orbit modules in upflib and in the main code, I think that both
should be merger into the "uspp" and "noncolin" modules, respectively.
 2021-10-24 10:22:44 +02:00
Ye Luo dd33e94de5 Merge branch 'fix-cmake-openacc' into 'develop' 
Another CMake fix for OpenACC.

See merge request QEF/q-e!1606
 2021-10-24 05:50:20 +00:00
Ye Luo a6c070e05d Another CMake fix for OpenACC. 2021-10-23 23:16:02 -05:00
Ye Luo 3ec8620fc3 Merge branch 'fix-cmake-openacc' into 'develop' 
Fix OpenACC in CMake.

See merge request QEF/q-e!1605
 2021-10-24 03:08:19 +00:00
Ye Luo ad95acccec Adjust cmake-nvhpc CI. 2021-10-23 18:53:08 -05:00
Ye Luo 27d3e96beb Fix OpenACC in CMake. 
Always put qe_openacc_fortran under PUBLIC to propagate -acc flag to linker.
 2021-10-23 18:50:05 -05:00
Paolo Giannozzi 14cdf1320c Updated 2021-10-23 21:38:10 +02:00
giannozz fc71c08ae1 Merge branch 'smallfixes' into 'develop' 
Fix compilation with __MPI_MODULE

See merge request QEF/q-e!1603
 2021-10-23 16:47:21 +00:00
giannozz f464a9d690 Merge branch 'DFT+DMFT' into 'develop' 
Charge self-consistent DFT+DMFT implementation

See merge request QEF/q-e!1596
 2021-10-23 13:14:47 +00:00
Paolo Giannozzi 1c1cf38215 Fix compilation with __MPI_MODULE 2021-10-23 15:12:38 +02:00
Pietro Delugas 03d2a3d2e0 Merge branch 'develop' into 'develop' 
Fix typo: opt -val {'rmm-davidson', 'rmm-paro'}

See merge request QEF/q-e!1602
 2021-10-23 09:01:13 +00:00
Hongyi Zhao f958f4df0f Fix typo: opt -val {'rmm-davidson', 'rmm-paro'} 2021-10-23 08:38:40 +08:00
giannozz ec338d13f8 Merge branch 'smallfixes' into 'develop' 
Small fixes

See merge request QEF/q-e!1601
 2021-10-22 21:06:13 +00:00
phibeck 041bc0cc0a change in license header 2021-10-22 15:43:30 -04:00
Paolo Giannozzi 5234f1dfb1 Small change was wrong enough to produce a compiler error 2021-10-22 21:34:49 +02:00
giannozz 6def337df5 Merge branch 'develop' into 'DFT+DMFT' 
# Conflicts:
#   PW/src/c_bands.f90
 2021-10-22 19:14:41 +00:00
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