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17314 Commits

Author SHA1 Message Date
giannozz bcef7ff81c Merge branch 'xml_ph' into 'develop' 
iotk removal from phonon code

See merge request QEF/q-e!974
 2020-08-07 16:10:38 +00:00
giannozz 70dd26400f Merge branch 'develop' into 'develop' 
Print nmany info only if nmany > 1

See merge request QEF/q-e!1056
 2020-08-07 16:08:26 +00:00
Samuel Poncé 005674e82a Merge branch 'tmp' into 'develop' 
Restoration of G-dependent bound in rgd_blk

See merge request QEF/q-e!1055
 2020-08-07 13:45:51 +00:00
Samuel Ponce eb2bdbbbfd Update very small differences resulting 
from larger range in the case of polar phonon interpolation.
 2020-08-07 14:39:18 +02:00
Samuel Poncé ec999fae19 Merge branch 'ahc_bugfix' into 'develop' 
Small bugfix for electron-phonon = 'ahc'

See merge request QEF/q-e!1057
 2020-08-07 10:32:50 +00:00
Samuel Ponce 51aed514df Also b-cast the read q-point. 2020-08-07 12:32:03 +02:00
Jae-Mo Lihm 5d825c76fc Fix bug in ahc input check: missing argument in errore call. 2020-08-06 23:32:57 +09:00
Samuel Ponce 9f599fb84c dynmat_asr needs to be parallelized as well. 2020-08-06 12:06:50 +02:00
Giacomo Rossi 1a7421a389 Print nmany info only if nmany > 1 2020-08-05 11:35:08 +01:00
giannozz 4ac525630c Merge branch 'last_minutes' into 'develop' 
Minor changes: documentation, error message

See merge request QEF/q-e!1054
 2020-08-04 07:35:56 +00:00
Paolo Giannozzi e5cff91a5d Incorrect detection of inversion symmetry in phonons fixed (Phil Wang, JHU). 
I think a better fix would be to move the detection of the inversion symmetry
into function "copy_sym" (not making assumptions on which operation is the
inversion, and transforming the function into a subroutine) but this must be
done with care and far from a release. The current fix seem to be 100% safe.
 2020-08-03 19:20:31 +02:00
Samuel Ponce 68ddc3aaa4 Restoration of G-dependent bound in rgd_blk 
Due to a specific case for which coarse q-grid was not large enough [Found by Hyungjun Lee].
As it significantly increase the size ==> parallelization of the
routine.
 2020-08-03 18:48:16 +02:00
Pietro bb672f62b4 Merge branch 'check_buffers_allocation' into 'develop' 
Check allocations in LAXlib accelerated subroutines

See merge request QEF/q-e!1053
 2020-08-03 16:08:15 +00:00
Paolo Giannozzi b950fe0200 Minor changes: documentation, error message 2020-08-03 17:17:10 +02:00
Pietro Delugas e2c461b6cb Merge branch 'fix_emend_upf_pgi' into 'develop' 
fixing incongruency in legths of input and output strings in emend_upf

See merge request QEF/q-e!1052
 2020-08-03 11:23:33 +00:00
Pietro Delugas f33b123313 Revert "Add upf_msg to upflib and " 
This reverts commit faa3dc58086c7e33b1f45dda69abe9444fb0b33b.
 2020-08-03 11:23:33 +00:00
Pietro Bonfa c7f5a80894 Always check GPU allocations to avoid misleading error messages in accelerated subroutines 2020-08-03 13:21:30 +02:00
Pietro Delugas 6b435f323a Merge branch 'fix' into 'develop' 
Minor fix in turboEELS

See merge request QEF/q-e!1051
 2020-08-03 09:08:40 +00:00
Samuel Poncé c8ae2ff4d7 Merge branch 'tmp' into 'develop' 
Check inputs that the user provides for PH and EPW.

See merge request QEF/q-e!1050
 2020-07-29 17:14:14 +00:00
Samuel Ponce e21e1d97e3 Line should have 512 characters 
Otherwise blank line with intel compiler.
 2020-07-29 18:51:38 +02:00
Samuel Ponce 1c13c595cf Remove unused variable. 2020-07-29 16:30:11 +02:00
Iurii Timrov cf5fa2320e turboEELS with noncolin=.true. and lspinorb=.false. 
is not implemented, so an "errore" message was added to make the
code stop smoothly in this case.
 2020-07-29 16:01:00 +02:00
Samuel Ponce 13acb3610a Removal of check_namelist_read following Hyungjun suggestion. 2020-07-29 15:47:35 +02:00
Pietro Delugas 375d293af4 Merge branch 'sternheimer' into 'develop' 
fix noncolinear case in sternheimer eels

See merge request QEF/q-e!1047
 2020-07-29 13:39:38 +00:00
Pietro Delugas 6b7f73c33f Merge branch 'fix_simple' into 'develop' 
Fix simple

See merge request QEF/q-e!1049
 2020-07-29 13:18:26 +00:00
Oscar Baseggio b23986d7c1 update the references for sternheimer algorithm 2020-07-29 15:13:55 +02:00
Oscar Baseggio d7a34f1f56 fix noncolinear case 
remove error message
clean some routines
 2020-07-29 15:13:55 +02:00
Samuel Ponce 52d0883442 Also temps needs to be bcast in case of restart. 
Detected by test-suite.
 2020-07-29 11:04:11 +02:00
Samuel Ponce af6883a9ed nstemp needs to be bcast. 2020-07-29 10:45:14 +02:00
Samuel Ponce 0c450d31f5 Check inputs that the user provides for PH and EPW. 
The idea is to use check_namelist_read so that the user know
exactly which input variable is problematic.

Also removal of a GOTO statement in epw_readin.f90

This was done by Pietro Delugas, Hari Paudyal and SP.
 2020-07-29 10:34:03 +02:00
Samuel Poncé e8d51a9a2b Merge branch 'tmp' into 'develop' 
Refactoring of suggested citations in EPW.

See merge request QEF/q-e!1048
 2020-07-28 16:48:07 +00:00
Samuel Ponce 866b16cc52 Small modification suggested by Feliciano. 2020-07-28 18:25:11 +02:00
Paolo Umari 8240ab8840 Fixed bug causing memory leakage. 2020-07-28 15:47:20 +02:00
Paolo Umari e23ecd5b98 Added support for finding more than one exciton. 2020-07-28 15:46:41 +02:00
Paolo Umari eebdd64258 Fix k-k' indexing bug. 2020-07-28 15:46:11 +02:00
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
Samuel Ponce 7f557c72c5 Remove one line. 2020-07-28 12:23:17 +02:00
Samuel Ponce 10d69542de Refactoring of suggested citations in EPW. 2020-07-28 12:13:11 +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