scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
16,649 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

16649 Commits

Author SHA1 Message Date
Pietro Delugas 0e14e5413d reading and writing background stuff 2020-04-21 17:25:29 +02:00
Iurii Timrov 39cd418181 Partial fix for CP 2020-04-20 17:49:38 +02:00
Iurii Timrov fa231199a7 More changes 2020-04-20 17:32:56 +02:00
Iurii Timrov 81b69bcd15 Small fixes 2020-04-20 16:18:24 +02:00
Pietro Delugas 2d8a0b9bad add use of more variables from ldaU module 
new variable related to Hubbard background
 2020-04-20 14:21:45 +02:00
Pietro Delugas 87e43a81f4 add is_hubbard_u_back to pw_init_qexsd_input.f90 
modified:   PW/src/pw_init_qexsd_input.f90
 2020-04-20 12:25:31 +02:00
Pietro Delugas 5c256eb191 fixing issues with the wrong schema file 2020-04-20 12:01:05 +02:00
Iurii Timrov a184a77aaf Changes in XML to support changes in DFT+U 2020-04-20 09:56:53 +02:00
Samuel Poncé a2287c53bd Merge branch 'develop' into 'develop' 
Implementation of plotting Wannier functions without writing and reading UNK files

See merge request QEF/q-e!864
 2020-04-10 08:01:26 +00:00
Hyungjun Lee f55a191580 updates 2020-04-10 00:32:07 -05:00
giannozz 159176fedb Merge branch 'misc_stuff' into 'develop' 
Issue 165 plus minor stuff

Closes #165

See merge request QEF/q-e!868
 2020-04-08 20:20:45 +00:00
giannozz f58b89c061 Merge branch 'develop' into 'develop' 
Added libbeef autoconf .m4 file.

See merge request QEF/q-e!869
 2020-04-08 20:19:29 +00:00
gusmaogabriels 22d799ede3 Added beef autoconf .m4 file. 2020-04-08 10:51:18 -04:00
Paolo Giannozzi 5aaa5fc117 Misspell 2020-04-08 16:29:11 +02:00
Paolo Giannozzi 439e62af37 Complex BLAS functions ZLADIV and ZDOTC in pzhptrd replaced (by a simple 
division the former, by dot_product the latter). Fixes issue #165 and likely
other obscure segfaults in some machines (notably, Macintosh but not only).
In general, all ZDOTC should be replaced either by DDOT when possible, or
by dot_product otherwise. There are many left in linear-response codes. This
one was likely the last instance in PP (via projwfc.x that does not actually
need to use pzhptrd, but it still does)
 2020-04-08 16:21:44 +02:00
Paolo Giannozzi bf9e5f8972 Release notes updated 2020-04-08 16:21:15 +02:00
Paolo Giannozzi a2a6238373 Configure updated to reflect the latest changes 2020-04-08 16:20:50 +02:00
giannozz cf5fe5d8a2 Merge branch 'develop' into 'develop' 
For some obscure reasons there is a single test whose number of iterations

See merge request QEF/q-e!867
 2020-04-07 19:44:00 +00:00
giannozz c6ab46928c Merge branch 'develop' into 'develop' 
BEEF-vdW XC compilation links + Encoded IPI driver calculation flags + Energy Ensemble links.

See merge request QEF/q-e!831
 2020-04-07 19:38:55 +00:00
Paolo Giannozzi 6535fec9d9 For some obscure reasons there is a single test whose number of iterations 
changes with the phase of the moon. I just changed the final number of from 29
to 31 in the bench so that hopefully buildbot will stop to complain about a
bogus and irrelevant discrepancy.
 2020-04-07 21:34:17 +02:00
Hyungjun Lee 2abe31020d Update pw2wan2epw.f90 2020-04-06 18:34:30 +00:00
Hyungjun Lee d10a1a6bf0 Merge branch 'Wannier90-1' into 'develop' 
Implementation of plotting Wannier functions without writing and reading UNK files

See merge request epw/q-e!7
 2020-04-06 10:49:48 +00:00
Hyungjun Lee 4c158c26c9 Plot Wannier functions 2020-04-06 05:38:40 -05:00
giannozz 056cc4502a Merge branch 'fix_blas_pgi' into 'develop' 
Select appropriate openmp implementation for MKL when building with PGI. This...

See merge request QEF/q-e!862
 2020-04-06 07:14:39 +00:00
gusmaogabriels 3bbc11a325 Reinsterted lmd default flag for run_driver.f90 to prevent intermediate energy printouts; restored default lforce, lstres and lmovecell default value so that the code does not break for previous i-PI workflows. 2020-04-05 12:59:03 -04:00
Pietro Bonfa 17e71640f5 Select appropriate openmp implementation for MKL when building with PGI. This depends on the version 2020-04-05 17:19:07 +02:00
giannozz b50630d7d4 Merge branch 'loto_disable_matdyn' into 'develop' 
Add loto_disable flag in matdyn.x

See merge request QEF/q-e!859
 2020-04-05 08:15:55 +00:00
Jae-Mo Lihm 7d06c9c662 Add loto_disable flag in matdyn.x 2020-04-05 08:15:55 +00:00
giannozz 63c88d6042 Merge branch 'negative_ibrav_in_xml' into 'develop' 
Fix bug that writes wrong ibrav info to xml file

See merge request QEF/q-e!860
 2020-04-05 07:07:41 +00:00
Stefano de Gironcoli 5d2c01c045 Merge branch 'develop' into 'develop' 
real space calculation of h_psi fixed. add a test for it.

See merge request QEF/q-e!861
 2020-04-05 04:20:31 +00:00
Stefano de Gironcoli 6ac1083930 real space calculation of h_psi fixed. add a test for it. 2020-04-05 06:04:34 +02:00
Alberto Otero de la Roza c85eede3b2 fix bug in alternative axes detection in routine that fills qexsd object (Modules/qexsd_init.f90) 2020-04-05 00:29:13 +02:00
Gabriel S. Gusmão df9b8c8aad Update run_pwscf.f90 - Fixed conditional compilation issues. 2020-04-04 19:45:10 +00:00
Gabriel S. Gusmão fd44f03bf0 Update run_driver.f90 - Fix conditional compilation. 2020-04-04 19:35:28 +00:00
gusmaogabriels 8a32b06080 IMP: Added interactive i-PI encoding, fixed i-PI stop error_code, added BEEF-vdW XC compilation links. 2020-04-04 14:00:16 -04:00
giannozz a10c80a27f Merge branch 'develop' into 'develop' 
[skip-CI] Documentation

See merge request QEF/q-e!858
 2020-04-03 20:14:13 +00:00
Paolo Giannozzi 144fed4f1d Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2020-04-03 22:07:09 +02:00
Paolo Giannozzi ffbcbe8c17 Documentation update 2020-04-03 22:06:16 +02:00
Stefano de Gironcoli 77617c93ba Merge branch 'develop' into 'develop' 
cleanup and reduced clock printout

See merge request QEF/q-e!857
 2020-04-03 16:50:02 +00:00
Stefano de Gironcoli daf1a97ae5 cleanup and reduced clock printout 2020-04-03 18:41:32 +02:00
Stefano de Gironcoli 2431d761dd Merge branch 'develop' into 'develop' 
Develop

See merge request QEF/q-e!856
 2020-04-03 15:31:07 +00:00
Stefano de Gironcoli 0a0b51b785 exxbuff allocation and filling for gamma_only made consistent with the generic k case 2020-04-03 14:11:04 +02:00
Stefano de Gironcoli d7b3ee8455 beccopy is modified for nbgrp > 1 case 
unused variable removed from sum_band
 2020-04-02 12:44:57 +02:00
Stefano de Gironcoli 3b47de4add extrapolated charge density must be broadcast to all bgrps when present 2020-03-31 20:44:29 +02:00
Stefano de Gironcoli c4b801e1ee cleanup 2020-03-31 20:44:29 +02:00
Stefano de Gironcoli c703dce137 avoid band parallelization when s_psi is called w/o h_psi. temporary fix. 2020-03-31 20:44:29 +02:00
Stefano de Gironcoli 48809ca6e3 avoid band parallelization when s_psi is called w/o h_psi. temporary fix. 2020-03-31 20:42:39 +02:00
Stefano de Gironcoli 867897893d IF(one_atom_occupations) call new_evc() moved from sum_band to electrons BEFORE et are collected across pools. 
previously it was not working with -nk 2
 2020-03-31 20:42:39 +02:00
Stefano de Gironcoli f92562c78f IF(one_atom_occupations) call new_evc() moved from sum_band to electrons BEFORE et are collected across pools. 
previously it was not working with -nk 2
 2020-03-31 20:42:38 +02:00
Stefano de Gironcoli 3e19dc926c improved parallelization of sum_band and addusdens, updated time printout 2020-03-31 20:40:21 +02:00