scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
23,532 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

23532 Commits

Author SHA1 Message Date
giannozz 62744b34d2 Merge branch 'lambda_x_bugfixes' into 'develop' 
Lambda x bugfixes

See merge request QEF/q-e!2174
 2023-11-02 17:39:08 +00:00
giannozz c170e52ab6 Merge branch 'badcuda' into 'develop' 
Yet another misplaced ACC data delete directive

See merge request QEF/q-e!2177
 2023-11-02 17:19:40 +00:00
Paolo Giannozzi ef28477609 Yet another misplaced ACC data delete directive 2023-11-02 17:48:26 +01:00
Paolo Giannozzi 398c8f2df8 [skip-CI] Removal of more CUF variables 2023-11-01 22:31:38 +01:00
miicck 00e4232a7a Fixed omegalog array overflow if nsig > 20 2023-11-01 11:55:15 +00:00
miicck 6cd1a32abd Increased a2F resolution in lambda.x 2023-11-01 11:53:13 +00:00
giannozz 4923bd49a3 Merge branch 'useless' into 'develop' 
[skip-CI] Unused CUDA Fortran variable igtongl_g removed

See merge request QEF/q-e!2173
 2023-11-01 11:39:13 +00:00
Paolo Giannozzi 93df198fc9 [skip-CI] Unused CUDA Fortran variable igtongl_g removed 
Previously, an ACC variable was already present. Now:
- igtongl is copied to device via ACC when initialized, and
- used via "acc data present(igtongl)" everywhere

No warranty. I think this should be done systematically for all global variables that are initialized at startup or in just a few places
 2023-11-01 11:49:37 +01:00
Ivan Carnimeo 6b20a77d47 Merge branch 'oscdft_unify_calbec_reboot' into 'develop' 
OS-CDFT: fix for calbec interface changes

See merge request QEF/q-e!2167
 2023-10-31 08:44:32 +00:00
Calvin 5f879e38a6 OS-CDFT: fix for calbec interface changes 2023-10-31 08:44:31 +00:00
giannozz 75e3ceb396 Merge branch 'quickfix' into 'develop' 
Oops ...

See merge request QEF/q-e!2172
 2023-10-30 19:57:48 +00:00
Paolo Giannozzi 8abccde5aa Oops ... 2023-10-30 20:56:43 +01:00
giannozz 6aff468d65 Merge branch 'qvan_clean' into 'develop' 
More upflib cleanup

See merge request QEF/q-e!2169
 2023-10-30 08:44:46 +00:00
giannozz a3ad87b80a Merge branch 'develop' into 'qvan_clean' 
# Conflicts:
#   PW/src/scale_h.f90
 2023-10-30 08:41:24 +00:00
giannozz 88f3774ea5 Merge branch 'clean-cuda' into 'develop' 
Removal of useless cuda fortran variables

See merge request QEF/q-e!2171
 2023-10-30 08:40:29 +00:00
giannozz 8a94e38e0f Merge branch 'fix-hubbard-stress' into 'develop' 
GPU Hubbard stress crash after recent changes

See merge request QEF/q-e!2170
 2023-10-29 07:19:49 +00:00
giannozz f22f49940d Merge branch 'inquire_dir' into 'develop' 
INQUIRE statement before create_directory

See merge request QEF/q-e!2168
 2023-10-29 07:19:32 +00:00
Paolo Giannozzi 338dbd8a03 Replace !$cuf kernel 2023-10-28 10:30:19 +02:00
Paolo Giannozzi 854886bd46 Removal of useless cuda fortran variables 2023-10-28 10:02:06 +02:00
Paolo Giannozzi f8f075c16c GPU Hubbard stress crash after recent changes 
Not sure this is the best way to fix it, but I haven't found any other way do define the two variables as acc data without getting compilation errors
 2023-10-28 09:43:57 +02:00
Paolo Giannozzi 1c62e444c5 Some more cleanup for USPP Q variables 2023-10-27 16:40:51 +02:00
Paolo Giannozzi 5ae891a0d5 [skip-CI] More cleanup os USPP Q-functions 2023-10-27 11:32:28 +02:00
Mitsuaki Kawamura 6902d2977f INQUIRE statement to check the existence of a directory before create it is not nessesary since create_directory also check that. 
Moreover, the behavior of inquire(dir, exist) is undefined, and it cause error for Fujitsu compiler.
 2023-10-25 16:52:15 +09:00
giannozz 4081977477 Merge branch 'unify_calbec_reboot' into 'develop' 
Change calbec interfaces (and related things)

See merge request QEF/q-e!2155
 2023-10-24 20:11:08 +00:00
Samuel Poncé 23df6d0cf0 Merge branch 'develop' into 'develop' 
fixed a bug for array out-of-bounds in EPW/ZG calculation

See merge request QEF/q-e!2165
 2023-10-24 15:21:32 +00:00
Paolo Giannozzi d0ef2b3c28 [skip-CI] Potentially misplaced ACC instructions 2023-10-24 16:48:08 +02:00
Ivan Carnimeo d135e9ab88 Remove becmod_gpu, becmod_subs_gpu, s_psi_gpu files 
- dependencies in OS-CDFT files are commented
	- this will temporary break OS-CDFT on GPU
	- OS-CDFT on GPU will be fixed soon with another MR
 2023-10-24 16:36:24 +02:00
Ivan Carnimeo 29ba5506f1 Fix cmake compilation 2023-10-24 16:36:24 +02:00
Ivan Carnimeo 31d2990fb8 Fix CPU compilation 2023-10-24 16:36:24 +02:00
Ivan Carnimeo f80dc03ee9 Add a temporary calbec_cuf to manage evc_d 2023-10-24 16:36:24 +02:00
Ivan Carnimeo 599186508c Update stres_hub with the new calbec 2023-10-24 16:36:24 +02:00
Ivan Carnimeo 672aefe53f BUGFIX: fix HP metal tests 
- hp_metal_us_magn/
	- hp_metal_paw_magn/
	- hp_metal_paw_magn_intersiteV/
 2023-10-24 16:36:24 +02:00
Ivan Carnimeo b34882ca3d More cleanup of becmod related things 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 2f157507b6 Clean up many using_becp 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 2324132e6b BUGFIX: Fix HP bug (hp_insulator_us/) after change in calbec 2023-10-24 16:36:23 +02:00
Ivan Carnimeo f59d86efbf Update cabec related things in ph, tddfpt, hp 2023-10-24 16:36:23 +02:00
Ivan Carnimeo aacb31a5c0 Clean up becp_d related from PW 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 790a0ef3f9 Remove unnecessary syncs 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 442ca74976 BUGFIX: Fix real_space (tests in pw_realspace/) 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 4c4b376460 Fix CPU compilation 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 877b2f9c65 Use the new calbec in the whole SCF 2023-10-24 16:36:23 +02:00
Ivan Carnimeo ddb0f89662 Remove calbec_gpu from utils_gpu 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 235cb72a8f Fix CPU compilation 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 8e9385ad52 Remove using 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 50882f9189 BUGFIX: Fix broken tests in pw_realspace/ 2023-10-24 16:36:23 +02:00
Ivan Carnimeo f7ea4b8de2 New calbec in force_us and some code refactoring 2023-10-24 16:36:23 +02:00
Ivan Carnimeo e5f5ff227f Change calbec in vhpsi_gpu 2023-10-24 16:36:23 +02:00
Ivan Carnimeo ff8b852625 Add CUF interfaces to work with psi_d 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 51e9e5afd0 Change calbec in sum_band_gpu/sum_bec_gpu 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 7b7571f113 Fix PHonon on CPU (after calbec refactoring) 2023-10-24 16:36:23 +02:00