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23268 Commits

Author SHA1 Message Date
Pietro Delugas c89ce20b5f fix: fix typo in x_ac_qe_fft 2023-08-23 16:05:08 +02:00
Ye Luo 8fd49b7079 Merge branch 'cmake-pw2wannier' into 'develop' 
CMake updated to reflect recent changes in pw2wannier

Closes #614

See merge request QEF/q-e!2135
 2023-08-11 18:01:13 +00:00
Paolo Giannozzi 451fcb68bc CMake updated to reflect recent changes in pw2wannier 
CMake compilation with NVIDIA HPC SDK was producing a strange error for
pw2wannier.f90 (also in CI that was invariably failing). Reason: new version
of pw2wannier uses LAXlib so it must be compiled with acceleration enabled.
 2023-08-11 19:35:18 +02:00
giannozz 950f31d28c Merge branch 'exx-stress' into 'develop' 
[skip-CI] Temporarily remove check on EXX stress

See merge request QEF/q-e!2134
 2023-08-11 16:59:46 +00:00
Paolo Giannozzi 8f3f140691 [skip-CI] Temporarily remove check on EXX stress 
EXX stress is not yet fixed but it is annoying that tests fail
 2023-08-11 18:57:33 +02:00
giannozz 39f6dce36d Merge branch 'upfbogus' into 'develop' 
[skip-CI] Yet another bogus UPF v.1 error

See merge request QEF/q-e!2132
 2023-08-11 13:51:44 +00:00
giannozz 506e5a688b Merge branch 'random-not-random' into 'develop' 
Random numbers in MD

See merge request QEF/q-e!2131
 2023-08-11 13:51:23 +00:00
giannozz 04de20ab2c Merge branch 'berry-with-empty-bands' into 'develop' 
Strange berry-phase problem with empty bands

See merge request QEF/q-e!2130
 2023-08-11 13:51:10 +00:00
giannozz 35d1e63660 Merge branch 'kpoints.x' into 'develop' 
[skip-CI] Print units of generated k-points

See merge request QEF/q-e!2129
 2023-08-11 13:50:42 +00:00
Paolo Giannozzi 67a31759c8 [skip-CI] Release notes updated 2023-08-11 12:07:08 +02:00
Paolo Giannozzi d633daf3d6 [skip-CI] Yet another bogus UPF v.1 error 2023-08-11 11:02:54 +02:00
Paolo Giannozzi c9142cc229 Random numbers in MD 
Random numbers in MD runs were exactly the same in all runs after the first!
 2023-08-10 22:57:23 +02:00
Paolo Giannozzi 8627275cb7 Strange berry-phase problem with empty bands 
Incorrect (but irrelevant) diagonal matrix elements could lead to overflows
and NaN's in Berry phase and similar for many empty bands and processors.
NOTE 1: Berry-phase and similar calculations deal with empty bands in a funny
way: an array (l_cal) keeps track of which bands are empty so that matrix
elements between empty bands are not computed and set to zero (off-diagonal)
or one (diagonal). The determinant of the (nbnd*nbnd) matrix is then computed.
It would be easier and faster to compute nbnd_occ, number of occupied bands,
and to perform the calculation for the (nbnd_occ*nbnd_occ) matrix only.
NOTE 2: the determinant is computed in several places, using two different ways:
linpack zgefa + zgedi or lapack zgetrf
 2023-08-10 22:54:41 +02:00
Paolo Giannozzi b8cd869903 [skip-CI] Print units of generated k-points 2023-08-08 16:49:01 +02:00
giannozz ab577d37bb Merge branch 'mispell' into 'develop' 
[skip-CI] Misspelled variable and incorrect test, courtesy Daniel Kirsten

See merge request QEF/q-e!2128
 2023-08-08 14:36:39 +00:00
Paolo Giannozzi 83c47035d2 [skip-CI] Misspelled variable and incorrect test, courtesy Daniel Kirsten 2023-08-08 15:58:31 +02:00
giannozz 2c49f73408 Merge branch 'pw2wan_pdwf' into 'develop' 
Add projectability-disentangled Wannier functions to pw2wannier90

See merge request QEF/q-e!2126
 2023-07-26 14:13:31 +00:00
giannozz 9ff5b55a52 Merge branch 'develop' into 'develop' 
Updating QE 7.2 interface for EPIq

See merge request QEF/q-e!2122
 2023-07-13 20:02:09 +00:00
Guglielmo Marchese 87e441b07f Updating QE 7.2 interface for EPIq 2023-07-13 20:02:09 +00:00
giannozz 42863f1795 Merge branch 'update_release_notes' into 'develop' 
Update release-notes

See merge request QEF/q-e!2124
 2023-07-13 20:00:05 +00:00
Junfeng Qiao 7897f03486 Remove pw2wannier90 kpool 2023-07-13 15:10:56 +02:00
Junfeng Qiao 448064d63b Add projectability-disentangled Wannier functions 2023-07-13 15:10:56 +02:00
Fabrizio Ferrari f7608c30e8 Update release-notes2 2023-07-12 13:03:24 +00:00
Fabrizio Ferrari 03c02dbcd0 Update release-notes 2023-07-12 08:32:10 +00:00
giannozz 3c6ebc264f Merge branch 'manypw' into 'develop' 
[skip-CI] Fix dumb problem with I/O

See merge request QEF/q-e!2119
 2023-07-11 20:21:07 +00:00
giannozz 4ea4ea4d16 Merge branch 'libxc_gga_fix' into 'develop' 
libxc_gga_fix (v7.2)

See merge request QEF/q-e!2123
 2023-07-11 20:20:36 +00:00
Fabrizio Ferrari dd15bc5515 libxc_gga_fix (v7.2) 2023-07-11 16:32:09 +00:00
Pietro Delugas 89fc997568 Merge branch 'fix_gram_acc' into 'develop' 
fix: acc kernels clause with if inside

See merge request QEF/q-e!2120
 2023-07-10 10:19:54 +00:00
Pietro Delugas 80e36d9341 Merge branch 'temp_wpavg' into 'develop' 
adding missing deallocation of bectype

See merge request QEF/q-e!1782
 2023-07-10 10:19:14 +00:00
Pietro Delugas 12198f186d chore: add missing header 2023-07-10 11:17:15 +02:00
Pietro Delugas 6c1d935025 chore: replacing loop of ddot with zgemm 
in write_p_avg.f90
 2023-07-10 11:17:15 +02:00
Pietro Delugas 1cc0455e34 fix: adding missing deallocation of bectype 
in write_p_avg.f90 (G.J. Ferreira)
 2023-07-10 11:17:15 +02:00
Pietro Delugas 0eca841e44 fix: acc kernels clause with if inside 2023-07-10 11:15:53 +02:00
Pietro Delugas 1d77f7d808 Merge branch 'CI_trouble' into 'develop' 
CI on GitLab fails because it uses a too old compiler ... workaround

See merge request QEF/q-e!2121
 2023-07-07 08:18:40 +00:00
Paolo Giannozzi 793f0c5394 Not worling as expected 2023-07-06 15:57:23 +02:00
Paolo Giannozzi 9d32a4196d CI on GitLab fails because it uses a too old compiler ... workaround 2023-07-06 15:39:23 +02:00
Paolo Giannozzi 9483cd033e [skip-CI] Fix dumb problem with I/O 2023-07-05 11:07:52 +02:00
giannozz 6a4a63cf16 Merge branch 'exx_stress' into 'develop' 
[skip-CI] There is something very wrong in the stres with exact exchange

See merge request QEF/q-e!2118
 2023-07-03 13:38:04 +00:00
Paolo Giannozzi 925f4d7f7b [skip-CI] There is somethng very wrong in the stres with exact exchange 2023-07-03 15:35:53 +02:00
giannozz 150c3d6252 Merge branch 'atwfc' into 'develop' 
Duplicated routine interp_atwfc_gpu removed

See merge request QEF/q-e!2117
 2023-07-02 13:46:04 +00:00
giannozz c6ac607a6f Merge branch 'prtgkk' into 'develop' 
Add the possibility to print el-ph matrix elements

See merge request QEF/q-e!2116
 2023-07-01 13:22:03 +00:00
Paolo Giannozzi 14c2d65368 [skip-CI] NVIDIA compilers v. < 21.7 have some trouble compiling for GPU after 
recent changes. While inquiring, compilation is disabled for old compilers.
 2023-06-30 11:52:26 +02:00
Paolo Giannozzi 390f6eb44c atomic_wfc_gpu deleted 2023-06-29 18:23:03 +02:00
Paolo Giannozzi 4262db39c2 [skip-CI] interp_atwfc GPU and COPU versions arenow the same 2023-06-29 18:04:13 +02:00
Paolo Giannozzi 39a2ca963a [skip-CI] Interpolation table for atomic wavefunctions moved to openacc 2023-06-29 14:39:17 +02:00
giannozz 3ba0aff672 Merge branch 'qvan2' into 'develop' 
CUDA Fortran replaced with OpenACC in qvan2

See merge request QEF/q-e!2114
 2023-06-29 07:08:05 +00:00
Pietro Delugas 1e3e8de46f Merge branch 'fix_cpv_chargedensity' into 'develop' 
fix: remove deallocate of non allocated array

See merge request QEF/q-e!2115
 2023-06-29 07:05:42 +00:00
Paolo Giannozzi 609bdf49a1 qvan2 and qvan2_gpu merged 2023-06-28 15:44:28 +02:00
Paolo Giannozzi 869c1bc1c1 [skip-CI] qvan2 same as qvan2_gpu 2023-06-28 15:19:35 +02:00
Paolo Giannozzi f55c27e13d [skip-CI] Misspells 2023-06-28 15:19:17 +02:00