scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
21,737 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

234 Commits

Author SHA1 Message Date
Paolo Giannozzi 087497cb4c Uninitialized variables noticed by Cray compiler 2022-03-20 10:51:02 +01:00
giannozz 98081d2ec7 Merge branch 'xml_gipaw' into 'develop' 
Compatibility with GIPAW, simplification

See merge request QEF/q-e!1744
 2022-02-04 06:27:35 +00:00
Paolo Giannozzi d6fbcf415d Compatibility with GIPAW, simplification 2022-01-28 17:23:52 +01:00
Paolo Giannozzi dcfe823699 Fed up with ICE in GPU-specific code on oldish compilers 2022-01-28 09:13:30 +01:00
Paolo Giannozzi f757eefee0 Some more xml tweaking 2022-01-27 15:24:19 +01:00
giannozz c3a090b9a8 Merge branch 'xmlagain' into 'develop' 
Make xml file produced by wxml schema-compliant

See merge request QEF/q-e!1728
 2022-01-24 07:49:20 +00:00
Paolo Giannozzi 9b88d336b8 Added missing space between numbers 2022-01-23 22:04:17 +01:00
Paolo Giannozzi 365384cf54 Erroneous error 2022-01-23 13:12:12 +01:00
Paolo Giannozzi 230a6af81b Make xml file produced by wxml almost identical to the one produced by FoX 2022-01-22 14:48:35 +01:00
giannozz 8b70e04dff Merge branch 'upflib_clean' into 'develop' 
Removal of spline interpolation

See merge request QEF/q-e!1702
 2022-01-22 07:19:32 +00:00
Paolo Giannozzi 3f98637a46 Out-of-bounds check added 2022-01-21 15:22:12 +01:00
Sasha Fonari ad9599edd5 Make read_upf_new work with old UPF v2 files 2022-01-21 08:36:10 -05:00
Paolo Giannozzi 164b9e86c8 Removal of spline interpolation 
The need of the spline interpolation is anedoctical and lost in a distant past.
A few tests show minimal differences between ordinary and spline interpolation.
If spline interpolation turns out to be needed in some cases, it can be easily
re-implemented instead of the current interpolation (instead of in addition to)
 2022-01-11 09:57:39 +01:00
Paolo Giannozzi 32d755d115 Reverted: no point in smoothing GTH pseudopotentials 2022-01-10 08:41:44 +01:00
Paolo Giannozzi b9815c98a0 Forgot one line 2022-01-09 22:48:37 +01:00
Paolo Giannozzi e4abd824bb Cleanup of upflib 
Get rid of a few special cases of questionable usefulness but very effective
in making the code more complex.
Case 1: nonlocal terms of  Goedecker-Teter-Hutter PPs can be computed on a
grid and interpolated like for all other cases
 2022-01-09 21:45:15 +01:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00
Paolo Giannozzi b60e0e3fb6 GTH pseudopotentials have a special treatment, which unfortunately was not 
implemented in some parts of the code involving stress calculation and maybe
other cases as well. For the time being, I have added it to the cpu version
(but not in the GPU one, that stops with an error message). For the future:
I think that the more special cases we allow, the more we run into trouble.
In my opinion, GTH pseudopotentials should be treated on the same footing as
other pseudopotentials: computed on an interpolation table and interpolated.

Side remark: there is another special case, spline interpolation (as opposed to
the hand-made one). I think there should be just ONE type of interpolation.
 2021-12-31 09:37:05 +01:00
Paolo Giannozzi 44141ddf22 Minor changes 2021-12-31 09:09:47 +01:00
Paolo Giannozzi 4d09608f85 Module uspp and uspp_param split 2021-12-30 15:10:13 +01:00
Paolo Giannozzi 669d535042 Moved gen_us_d*f90 from PW/src into upflib 2021-12-29 22:05:39 +01:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Pietro Bonfa 8d6f1d70b3 Increased limit of ylmr2_gpu kernel 2021-11-29 14:45:27 +01:00
Pietro Davide Delugas 6e06d6ca7d fixing cp compilation for intel compiler 
make veryclean removes MBD build directory

if not removed during configure the presence of MBD may cause compilation failure

fixing missing initialization in CPV/src/stress.f90

cleanup of CPV/src/potentials.f90
 2021-11-20 20:46:25 +01:00
Sergio Orlandini 1696bd7822 CP pinned (page-locked) memory support 2021-11-20 20:46:25 +01:00
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 a6c070e05d Another CMake fix for OpenACC. 2021-10-23 23:16:02 -05:00
Pietro Delugas c4d7af9a99 adding some notes to keep track of Ye's review. 2021-10-21 17:27:03 +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
Victor Yu a83c6282e2 Avoid zero-sized allocation on GPU 2021-10-13 15:31:32 -07:00
Paolo Giannozzi 10c913d456 init_us_2 now has an external dependency 2021-09-29 07:47:58 +02:00
giannozz 42674ef499 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/lanczos_k.f90
#   GWW/head/solve_head.f90
#   LR_Modules/lr_sm1_psi.f90
#   PP/src/projwfc.f90
 2021-09-28 19:00:39 +00:00
Paolo Giannozzi e7f62601de Misc upflib fixes 
1. Problem in read_upf_v1: mismatched allocations when size is zero (noticed by Lothar Brendel)
2. Makefile modified to prevent trouble with some overzealous linkers linking even what is not used
3. README.md updated
 2021-09-24 22:13:05 +02:00
Paolo Giannozzi 99098faf5e xml_openfile in xmltools renamed xml_open_file 
Prevents a potential name conflict with a routines with the same name in FoX
 2021-09-15 16:24:49 +02:00
Ivan Carnimeo c40fbca600 Clock prints updated for init_us_2 2021-09-07 14:21:23 +02:00
Ivan Carnimeo 26a4632ff6 USPP with OpenACC ok 
- vkb_d, using_vkb, using_vkb_d, init_us_2_gpu removed
- Test Suite Passed (except for the BEEF functional)
 2021-08-23 19:39:20 +02:00
Ivan Carnimeo 679aa599a1 c_bands simplified 2021-08-22 22:01:43 +02:00
Ivan Carnimeo df581487e3 Reducing duplicated code with OpenACC and one flag 
- vkb allocated on gpu with OpenACC
- run_on_gpu decides whether to run on gpu or cpu
 2021-08-22 21:02:29 +02:00
Ivan Carnimeo d5b8012f53 Wrapper init_us_2 now receives vkb (on CPU) 2021-08-18 17:35:55 +02:00
Paolo Giannozzi d76276151c Cleanup of error codes in xmltools 
NOTICE: if a tag is not found, ierr=1 is returned (and no longer ierr=-1)
 2021-08-13 14:54:54 +02:00
Paolo Giannozzi e863308b10 Unexpected side effect of last commit 2021-08-13 08:11:22 +02:00
Paolo Giannozzi 0eeb229724 Yet another PP reading problem 
In existing files, PP_GIPAW_CORE_ORBITALS may appear in two different formats.
Should solve issue #367
 2021-08-12 07:52:56 +02:00
Ye Luo 5185853e76 Add executables missing in CMake. 2021-07-21 12:06:35 -05:00
Paolo Giannozzi 8dd7371453 CP with CG not working any longer with norm-conserving pseudopotentials. 
Fixes issue #340, I hope (no warranty)
 2021-07-16 22:00:18 +02:00
Paolo Giannozzi 6d162b2671 Potential trouble reading upf v.1 
Not sure when and why the variable upf%typ was dimensioned to 20 characters:
- it should be 4 characters at most
- it may be incorrectly read from some upf v.1 files
Should fix issue #351
 2021-07-15 17:37:51 +02:00
Paolo Giannozzi bdc23722ec Arghhhhhh 2021-06-16 20:23:03 +02:00
Paolo Giannozzi 4d9e87f8fb Argh ... 2021-06-16 18:53:05 +02:00
Paolo Giannozzi da160fbdcc CMake updated "monkey-style" 2021-06-16 18:43:03 +02:00