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17461 Commits

Author SHA1 Message Date
Pietro Delugas 7e110a7530 Merge branch 'fix_ll' into 'develop' 
add check on allocation for ll array in ldaU init

See merge request QEF/q-e!1092
 2020-09-10 12:26:50 +00:00
Pietro Delugas 3f661991a5 add check on allocation for ll array in ldaU init 
this is needed to avoid a crash of neb.x when it initializes ldaU after
first iteration.
 2020-09-09 19:03:23 +02:00
Samuel Poncé c484270a7d Merge branch 'develop' into 'develop' 
EPW-superconductivity cleanup and bug fixed

See merge request QEF/q-e!1086
 2020-09-08 07:19:36 +00:00
giannozz 519bc5f578 Merge branch 'develop' into 'develop' 
Window information should not be printed in case of no disentanglement

See merge request QEF/q-e!1084
 2020-09-04 20:29:05 +00:00
giannozz a8c57717b1 Merge branch 'doc_update' into 'develop' 
Update the documentation

See merge request QEF/q-e!1088
 2020-09-04 13:39:40 +00:00
giannozz 18432e1039 Merge branch 'upf_again' into 'develop' 
Upf again

See merge request QEF/q-e!1089
 2020-09-04 13:39:01 +00:00
giannozz 2c719e3284 Documentation on ld1 clarified 2020-09-04 13:43:23 +02:00
giannozz 2f65d6e253 Tentative fix for issue #218 2020-09-04 13:42:24 +02:00
Iurii Timrov 6f6507bade Fix typos 2020-09-04 10:51:03 +02:00
Pietro Delugas 129c247942 Merge branch 'xml_maintenance' into 'develop' 
Xml maintenance

See merge request QEF/q-e!1085
 2020-09-04 08:48:15 +00:00
Iurii Timrov 04037d3194 Update the documentation 2020-09-04 10:47:03 +02:00
Hyungjun Lee c391b8c703 Merge branch 'supercond-cleanup' into 'develop' 
Supercond cleanup/bug fixed

See merge request epw/q-e!25
 2020-09-03 20:56:02 +00:00
Pietro Delugas 5963e87e38 [skip CI] updating schema location 2020-09-03 16:25:03 +02:00
Pietro Delugas 2a86d7d12e converting to upper case the functional name 
this is done to have coherent printout of output and input sections
of the XML file
 2020-09-03 14:52:36 +02:00
Pietro Delugas 09eb286641 making do_magnetization optional 
do_magnetization is meaningfull only for the non-collinear case
and should be printed in the xml file only in that case
 2020-09-03 14:52:08 +02:00
Samuel Ponce 7845d3085d Add a technical note about an exponential factor in rigid_epw.f90 2020-09-03 14:38:40 +02:00
Samuel Ponce cccac50d3c The windows should not be printed in case of disantanglement. 2020-09-03 09:34:47 +02:00
Hari 3b78d379bc update: bg and at in supercond restart 2020-09-02 14:04:06 -04:00
Hari 5109ca0008 Merge remote-tracking branch 'upstream/develop' into supercond-cleanup 2020-09-02 10:35:23 -04:00
giannozz e47c39b208 Merge branch 'zstar_bug' into 'develop' 
Zstar bug

See merge request QEF/q-e!1083
 2020-09-02 11:02:07 +00:00
giannozz 8316b87d52 There was a problem in the calculation of effective charges with ultrasoft PPs 
when the number of bands exceeds the number of occupied bands. Note that the Z*
are computed only for insulators, so this case is rather infrequent and results
in a crash rather than in a wrong number.
 2020-09-02 11:02:07 +00:00
giannozz 04bfc44004 Merge branch 'qfunc' into 'develop' 
Weird Q(r) problem

See merge request QEF/q-e!1082
 2020-09-01 15:18:43 +00:00
Paolo Giannozzi 333bac9827 Added comment explaining why the array is set to zero and what should be done 2020-09-01 13:59:09 +00:00
Paolo Giannozzi 28adcf3a00 Small documentation update 2020-09-01 13:44:32 +00:00
Paolo Giannozzi db757fc720 Weird Q(r) roblems 
Array qfuncl must be explicitly set to zero before reading, in order to
prevent weird problems in real-space treatment of augmentation problems
(coming from the presence, with some compilers, of nonzero numbers).
This is not needed for array qfunc, but it is done anyway for symmetry.
 2020-09-01 13:40:07 +00:00
Hari 63e238112d supercond cleanup and few updates 2020-09-01 09:30:31 -04:00
giannozz d38b73d70d Merge branch 'upflib_without_fox' into 'develop' 
Where is the beef?

See merge request QEF/q-e!1081
 2020-09-01 08:56:23 +00:00
Paolo Giannozzi d5c91fbaca Pseudopotential file wasn't closed after an unsuccesfull attempt to read, 
leading to an error when debug flags are activated
 2020-09-01 08:34:05 +00:00
Paolo Giannozzi e0b24e8376 Preprocessing for BEEF simplified. 
Now the preprocessing is present only in Modules/beef_interface.f90
Configure fixed and made consistent with all other libraries:
--with-libbeef=no or --without-libbeef to disable beef
 2020-09-01 08:29:07 +00:00
Paolo Giannozzi 0939911a0a Actually the "standard" should be "__NOBEEF", capitalizedinstall/m4/x_ac_qe_beef.m4 2020-08-31 19:52:37 +00:00
Paolo Giannozzi 36ae448526 Since beef is compiled by default, it is more logical to enable it by default 
unless -D__nobeef is specified. Fixes issue 200 as well.
 2020-08-31 19:38:12 +00:00
giannozz 3a2ef03eac Merge branch 'upflib_without_fox' into 'develop' 
FoX removal from upflib

See merge request QEF/q-e!1080
 2020-08-31 17:42:13 +00:00
Paolo Giannozzi fa701d1cdc [skip-CI] Remove debug printout 2020-08-31 17:41:31 +00:00
Paolo Giannozzi fd5f745ebe FoX is no longer used to read and write pseudopotential files, unless 
-D__use_fox is defined. The old code is still there and will be removed
only when the new code is more tested
 2020-08-31 16:46:18 +00:00
Samuel Poncé 92160a55a4 Merge branch 'develop' into 'develop' 
update master.cfg for the test-farm.

See merge request QEF/q-e!1079
 2020-08-27 07:06:10 +00:00
Samuel Ponce 1841085905 update master.cfg for the test-farm. 
Passwords changed on the machine site...
 2020-08-27 09:01:35 +02:00
Samuel Poncé 854d13add0 Merge branch 'develop' into 'develop' 
Creation of a new QE test-farm in Udine

See merge request QEF/q-e!1074
 2020-08-27 06:33:37 +00:00
Samuel Ponce f58cd21790 Add GPU configuration to test-farm 2020-08-27 08:32:25 +02:00
Samuel Ponce 10301b59ca Merge remote-tracking branch 'gitlab/develop' into develop 2020-08-27 08:30:37 +02:00
giannozz 66a33f2ac6 Merge branch 'doc_update' into 'develop' 
Some updates to documentation

See merge request QEF/q-e!1078
 2020-08-26 15:20:32 +00:00
giannozz d95e368634 Some updates to documentation 2020-08-26 16:58:31 +02:00
Pietro Delugas a8b095b292 Merge branch 'mr_checkallo' into 'develop' 
check allocation before broadcast  ns or ns_nc

See merge request QEF/q-e!1077
 2020-08-26 09:34:46 +00:00
Pietro Delugas d75cd4c7c6 check allocation before broadcast ns or ns_nc 
modified:   PW/src/electrons.f90
 2020-08-26 10:29:31 +02:00
giannozz ba1374e42a Merge branch 'nvfortran' into 'develop' 
[skip-CI] Configure updated to work with new name of pgf90 (nvfortran)

See merge request QEF/q-e!1076
 2020-08-25 19:38:52 +00:00
Paolo Giannozzi 7c83eb4ab5 [skip-CI] Configure updated to work with new name of pgf90 (nvfortran) 2020-08-25 21:37:14 +02:00
giannozz d2baa9e4b3 Merge branch 'xml_elph_glitches' into 'develop' 
XML electron-phonon glitches

See merge request QEF/q-e!1075
 2020-08-25 17:05:33 +00:00
Paolo Giannozzi 5c12d6c7ed Improved handling of an error case, improved printout of debug information 2020-08-25 18:00:20 +02:00
Paolo Giannozzi 3e887019f8 Too many tags closed in electron-phonon data file 2020-08-25 17:58:43 +02:00
Samuel Ponce e27287f9d4 ${PARA_PREFIX} required to make the test-suite pass 
Jae-Mo Lihm & Paolo Giannozzi
 2020-08-25 12:23:34 +02:00
Samuel Ponce 53d7ae8026 Creation of a new QE test-farm in Udine 
* Porting to Buildbot v 2.8.2
* Support for Python 3
* Transition from the "slave"-based terminology to the "worker"-based terminology.

Tested compilers:
* GCC 10.2
* GCC 7.5
* Intel 19
* PGI 19.10

Tested libraries:
* Openmpi 3.1.6
* Openmpi 4.0.4
* Mvapichv2-2.3
* MPI + Openmp
* HDF5 10.4
* Lapack 3.9.0
* Blas 3.8.0
 2020-08-25 11:19:30 +02:00