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17266 Commits

Author SHA1 Message Date
Paolo Umari 131417c20f oops. 2020-07-28 15:44:02 +02:00
Paolo Umari fbd79b9e28 Added n_shrink option and fixed bug on k-k' indexing. 2020-07-28 15:40:11 +02:00
Pietro Delugas aab5eb8455 Merge branch 'fix' into 'develop' 
DFT+U Hubbard forces in the 'atomic' case

See merge request QEF/q-e!1045
 2020-07-28 07:56:28 +00:00
Iurii Timrov 57a4075e6c DFT+U Hubbard forces in the 'atomic' case are slow in the 
new version. Reverting towards the old style (the code is
less elegant but the performance is closer to the original
one).
 2020-07-28 07:56:28 +00:00
Pietro Delugas 9233a5e572 Merge branch 'misc' into 'develop' 
Miscellaneous updates

See merge request QEF/q-e!1041
 2020-07-27 16:49:11 +00:00
Pietro Delugas 3cdde2d15f Merge branch 'fix-INTENT' into 'develop' 
Fix INTENT

See merge request QEF/q-e!1037
 2020-07-27 16:37:31 +00:00
Pietro Delugas 81d7c62fbb Merge branch 'fix_xml_print' into 'develop' 
forces and stress printed only at  scf convergence

See merge request QEF/q-e!1046
 2020-07-24 15:10:47 +00:00
Pietro Delugas d2c6b3fef6 forces and stress printed only at scf convergence 
also other quantities needs to be checked for scf convergence
before saving in the xml data. But a thorough update of the
schema is needed.

Forces and stess updated now because there is no need to update
the schema for them and were causing the gpu version  to crash
when the program tried to print them before convergence.
 2020-07-24 13:14:34 +02:00
Pietro Delugas 0101884b6e Merge branch 'config-with-libxc' into 'develop' 
set configuration with libxc

Closes #197

See merge request QEF/q-e!1042
 2020-07-24 07:17:21 +00:00
Pietro Delugas 85d33578fc Merge branch 'develop' into 'develop' 
Update of ppacf tool

See merge request QEF/q-e!1044
 2020-07-24 06:26:10 +00:00
Pietro Delugas eca34ab95f Merge branch 'puma1' into 'develop' 
Updated for keeping pace with QE

See merge request QEF/q-e!1043
 2020-07-24 06:23:42 +00:00
Per Hyldgaard 7253d8f0a2 Update of ppacf tool 2020-07-23 13:52:22 +02:00
Your Name 5ed1efc670 Updated for keeping pace with QE 2020-07-23 10:32:30 +02:00
fabrizio22 cb55b2ddf0 set configuration with libxc 2020-07-22 15:52:50 +02:00
Pietro Delugas 22d666d69f Merge branch 'fix' into 'develop' 
Bugfix in HP

See merge request QEF/q-e!1040
 2020-07-22 08:14:43 +00:00
Eisuke Kawashima 40cb01a6a4
Miscellaneous updates 
- fix shebang
- add `-f` for `rm`
 2020-07-22 04:22:35 +09:00
Iurii Timrov f2c46bc9b6 Bugfix in HP: kunit must be reset to 1 in the loop over atoms 
that must be perturbed. This bug appears usually when a shifted
k point mesh is used.
 2020-07-21 17:14:14 +02:00
Pietro Delugas b3617ee020 Merge branch 'new_branch' into 'develop' 
Updating PWgui and QE-emacs-modes to v.6.6

See merge request QEF/q-e!1036
 2020-07-21 06:59:30 +00:00
Eisuke Kawashima c2a86201ed
Fix INTENT 2020-07-21 10:23:29 +09:00
Tone Kokalj 31574069aa better formating of options 2020-07-20 21:14:55 +02:00
Tone Kokalj d6cd9e0248 user guide didn't compile: changing # --> \# 2020-07-20 21:14:55 +02:00
Tone Kokalj b3c2a5e222 updating PWgui to v.6.6 2020-07-20 21:14:55 +02:00
Tone Kokalj 0c4a925546 forgot to register pwtk mode in qe-modes.el 2020-07-20 21:14:55 +02:00
Tone Kokalj 5c688a3a44 updating QE-modes to version QE-6.6 2020-07-20 21:14:55 +02:00
giannozz 8a1ccac74f Merge branch 'serial_test' into 'develop' 
More test-suite tweaking to prevent bogus error messages in serial case

See merge request QEF/q-e!1034
 2020-07-19 07:41:09 +00:00
Paolo Giannozzi 9aa360c5b9 More tweaking 2020-07-19 07:18:29 +00:00
Paolo Giannozzi de304712f9 More test-suite tweaking to prevent bogus error messages in serial case 2020-07-19 08:34:51 +02:00
giannozz ed346c1f08 Merge branch 'zdotc_again' into 'develop' 
Yet another dot_product mismatch in dimensions

See merge request QEF/q-e!1030
 2020-07-18 13:50:55 +00:00
Paolo Giannozzi 197de6b86e Oops 2020-07-18 13:28:47 +00:00
Paolo Giannozzi 5ac989898b Yet another dot_product mismatch in dimensions 2020-07-18 13:26:54 +00:00
Pietro Delugas 56ed305893 Merge branch 'update_schema_version' into 'develop' 
updating schema version for pw and cp

See merge request QEF/q-e!1029
 2020-07-18 13:09:44 +00:00
Pietro Delugas efe0f2e5dd updating schema version for pw and cp 2020-07-18 14:42:36 +02:00
giannozz 3b03ca989d Merge branch 'bad_zdotc' into 'develop' 
Mismatched dimensions in one of the calls to dot_product

See merge request QEF/q-e!1028
 2020-07-18 10:31:51 +00:00
Paolo Giannozzi f7608b9cc0 Two lines taken out of #ifdef, they were misplaced 2020-07-18 10:07:55 +00:00
Paolo Giannozzi 6e0fbdf221 Mismatched dimensions in one of the calls to dot_product 2020-07-18 09:39:32 +00:00
giannozz 3f8e9f56c6 Merge branch 'develop' into 'develop' 
[skip-CI] The automatic download of pseudopotentials does not work if the name...

See merge request QEF/q-e!1027
 2020-07-18 07:06:49 +00:00
Paolo Giannozzi 07fb9366d8 [skip-CI] The automatic download of pseudopotentials does not work if the name of input file does not end with ".in" 2020-07-18 07:04:37 +00:00
giannozz cd64c643b5 Merge branch 'phonon_mag_noncollinear_july_2020' into 'develop' 
Phonon mag noncollinear July 2020 - test-suite update

See merge request QEF/q-e!1025
 2020-07-17 20:16:21 +00:00
giannozz cfeeb78633 Merge branch 'xctest-fix' into 'develop' 
compilation fix in PP

See merge request QEF/q-e!1026
 2020-07-17 16:28:46 +00:00
fabrizio22 312aabeabd compilation fix in PP/src/xctest_qe_libxc 2020-07-17 15:29:58 +02:00
andreaurru247 1a92052326 Minor modifications on input files for example ph_Ni_nc_spinorbit_mag 2020-07-17 14:58:03 +02:00
giannozz 38a871c88b Merge branch 'sternheimer' into 'develop' 
sternheimer noncolin case

See merge request QEF/q-e!1022
 2020-07-17 12:34:47 +00:00
andreaurru247 6fad6d23dd jobconfig updated 2020-07-17 12:44:01 +02:00
andreaurru247 dd55f2a54a Update on test-suite: new example for phonon frequencies calculation in the noncollinear magnetic case added 2020-07-17 12:43:06 +02:00
Oscar Baseggio 5b1498d9ad fix incdrhoscf_nc call and lr_dvpsi_eels.f90 2020-07-17 12:10:41 +02:00
Oscar Baseggio 9542b0b894 add error message for noncolinear case 2020-07-17 12:10:41 +02:00
Oscar Baseggio 6c6a39cbd7 fix noncolin bug 2020-07-17 12:10:41 +02:00
giannozz 7419391973 Merge branch 'version_number' into 'develop' 
Version number

See merge request QEF/q-e!1024
 2020-07-17 09:31:06 +00:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00
giannozz 32a6dbab24 VERSION=git changed to VERSION=6.6 in Makefiles. The documentation machinery 
is completely crazy: one has to change the version number in 1001 places
 2020-07-17 10:32:01 +02:00