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17733 Commits

Author SHA1 Message Date
Marios Zacharias e845bb6932 README updated, Lisence and version added 2020-09-11 03:47:15 -05:00
giannozz 34460c90a6 Merge branch 'fix+ref' into 'develop' 
Fix+ref

See merge request QEF/q-e!1095
 2020-09-11 06:19:53 +00:00
Paolo Giannozzi 15c79d6c05 Timo has updated references for vdW-DF3 2020-09-11 07:57:46 +02:00
Paolo Giannozzi f90f4f7602 Dumb mistake in a recent commit, mysteriously not affecting Intel compiler 2020-09-11 07:56:41 +02:00
giannozz 676f02803a Merge branch 'cusolver_default' into 'develop' 
Use new solver when available

See merge request QEF/q-e!1094
 2020-09-10 19:35:24 +00:00
Pietro fce35f8830 Use new solver when available 2020-09-10 19:35:24 +00:00
giannozz db419cfd7a Merge branch 'rinner_again' into 'develop' 
Rinner again

See merge request QEF/q-e!1091
 2020-09-10 17:17:44 +00:00
giannozz f138e8ca46 Merge branch 'gpu_serial_diag' into 'develop' 
When compiling with GPU acceleration, make serial diagonalization always the default.

See merge request QEF/q-e!1090
 2020-09-10 16:48:24 +00:00
Paolo Giannozzi 51cb186d27 matdyn bug for ibrav=0 
"latgen" should not issue a warning and should compute the volume as well
when called with ibrav=0 and supplying the lattice vectors
 2020-09-10 18:46:16 +02:00
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
Paolo Giannozzi 65f7e28280 Message made more explicit 2020-09-09 11:55:20 +02:00
Paolo Giannozzi 159d7ebc6c Once again, trouble with broadcast of "rinner": a recent fix for new xml broke 
upf v.1 case. Now rinner is always dimensioned as "nqlc", except when nbeta=1 .
 2020-09-09 11:52:32 +02:00
Pietro Bonfa eee38dac79 When compiling with GPU acceleration, make serial diagonalization always the default. 2020-09-09 10:16:55 +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