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21005 Commits

Author SHA1 Message Date
Jae-Mo Lihm f07511bb0f Merge adddvscf and adddvscf_ph_mag 2021-10-04 22:42:56 +09:00
Ivan Carnimeo 1216181f07 Some memory savings 2021-09-30 13:54:22 +02:00
giannozz 56f8ccbe48 Merge branch 'phonontest' into 'develop' 
Fixes two unexpected side effects of a recent change:

See merge request QEF/q-e!1576
 2021-09-29 18:49:51 +00:00
Paolo Giannozzi 4c37f4c2dc Fixes two unexpected side effects of a recent change: 
- automatic tests were broken, and
- the original Z* were overwritten by ASR-corrected ones
 2021-09-29 19:36:04 +02:00
Pietro Delugas b8473a049c Update .gitlab-ci.yml 2021-09-29 14:01:42 +00:00
Paolo Giannozzi 10c913d456 init_us_2 now has an external dependency 2021-09-29 07:47:58 +02:00
giannozz 6a631b0b87 Merge branch 'asr2' into 'develop' 
Asr2

See merge request QEF/q-e!1574
 2021-09-28 19:02:35 +00:00
giannozz 42674ef499 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/lanczos_k.f90
#   GWW/head/solve_head.f90
#   LR_Modules/lr_sm1_psi.f90
#   PP/src/projwfc.f90
 2021-09-28 19:00:39 +00:00
Pietro Delugas e5c5f221cf Merge branch 'pietrodelugas-develop-patch-70835' into 'develop' 
suspend shared libraries in build:cmake-nvhpc

See merge request QEF/q-e!1575
 2021-09-28 14:57:25 +00:00
Pietro Delugas f51205256a suspend shared libraries in build:cmake-nvhpc 
until issue #390 is fixed for good.
 2021-09-28 13:28:47 +00:00
Ronald Cohen 1c8c16ca8b remove debug statements 2021-09-27 21:46:43 +02:00
Ronald Cohen 3f08f7c4cb write effective charge sums and acoustic sum rule (asr) regarless of asr switch 2021-09-27 21:45:08 +02:00
Ivan Carnimeo 5cfe584827 Better management of igk_k copies 2021-09-27 21:31:31 +02:00
Ivan Carnimeo 1a12f0f22f Better management of g copies 2021-09-27 21:23:58 +02:00
giannozz 5d37fabf84 Merge branch 'upflib' into 'develop' 
Misc upflib fixes

See merge request QEF/q-e!1573
 2021-09-27 18:51:34 +00:00
Ivan Carnimeo 937f50f2c4 Better management of mill copies 2021-09-27 20:07:25 +02:00
Ivan Carnimeo defeda1d53 Better management of eigts1, eigts2, eigts3 copies 2021-09-27 16:41:03 +02:00
Pietro Delugas 152a6816a5 fixing gpu case 2021-09-26 22:21:52 +02:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
Paolo Giannozzi e7f62601de Misc upflib fixes 
1. Problem in read_upf_v1: mismatched allocations when size is zero (noticed by Lothar Brendel)
2. Makefile modified to prevent trouble with some overzealous linkers linking even what is not used
3. README.md updated
 2021-09-24 22:13:05 +02:00
giannozz 3f19bb42ae Merge branch 'spin_clean' into 'develop' 
Cleanup of unused spin-orbit variables

See merge request QEF/q-e!1569
 2021-09-23 19:27:49 +00:00
giannozz 3ea29eb9e9 Merge branch 'fix_pdos' into 'develop' 
PDOS (diag_basis=.true.)

See merge request QEF/q-e!1570
 2021-09-23 19:27:26 +00:00
Elena De Paoli 06b222bdf3 Modified PW/src/make.depend 2021-09-23 17:13:10 +02:00
Iurii Timrov 2612a299f0 PDOS (diag_basis=.true.) : minor change that treats better cases 
when there is no need to diagonalize the occupation matrix (because
they are already diagonal).
 2021-09-23 17:04:41 +02:00
Paolo Giannozzi f8e618e62e Cleanup of unused spin-orbit variables 2021-09-23 17:01:05 +02:00
Elena De Paoli 38b47df02f Move rotate_xpsi and rotate_xpsi from PW/src into KS_Solver/DENSE 2021-09-23 16:53:13 +02:00
Elena De Paoli e17fb5521f "Tested version of gran_schimdt gamma and kappa gpu" 
fixing dependencies in CMakeLists.txt in KS_SOLVERS
 2021-09-23 08:58:23 +02:00
Elena De Paoli 2274183be9 Add gram_schimdt gpu with devxlib 2021-09-22 23:53:13 +02:00
giannozz f36364e14a Merge branch 'fix_pdos' into 'develop' 
Generalization of the projwfc.x program

See merge request QEF/q-e!1565
 2021-09-21 19:43:00 +00:00
Iurii Timrov 69c99c785b Generalization of the projwfc.x program 2021-09-21 19:42:59 +00:00
giannozz 740df49d72 Merge branch 'plotband' into 'develop' 
Plotband, xml, CP problems

See merge request QEF/q-e!1563
 2021-09-21 14:06:59 +00:00
Paolo Giannozzi 0d50ddf05e [skip-CI] release-notes updated 2021-09-21 15:27:43 +02:00
Paolo Giannozzi 521042c09a Missing check on presence of is_hubbard_back crashes CP with DFT+U 2021-09-21 15:13:11 +02:00
Pietro Delugas cfaa75696f Merge branch '386-relax-calculation-fails-on-gpus-with-qe-6-8' into 'develop' 
Resolve "relax calculation fails on gpus with qe/6.8"

Closes #386

See merge request QEF/q-e!1568
 2021-09-21 11:05:09 +00:00
Pietro Delugas 467e54e961 Resolve "relax calculation fails on gpus with qe/6.8" 2021-09-21 11:05:09 +00:00
Paolo Giannozzi 15b9fedc9d Fixed dimension increased 2021-09-21 07:36:02 +02:00
Pietro Bonfa c336ed75bf Fixed data initialization 2021-09-20 10:13:23 +02:00
Paolo Umari ab8e4ab65a Merge branch 'gwl_maintenance' into 'develop' 
Gwl maintenance

See merge request QEF/q-e!1567
 2021-09-19 05:45:19 +00:00
giannozz dee9d9b40a Merge branch 'nmix_ph' into 'develop' 
Allow nmix_ph to be greater than 4

See merge request QEF/q-e!1564
 2021-09-17 14:59:19 +00:00
Ye Luo 66e154a149 Merge branch 'beef_acc_workaround' into 'develop' 
Beef acc workaround

See merge request QEF/q-e!1554
 2021-09-17 14:09:06 +00:00
Jae-Mo Lihm 11c000780f Mention in ph.x input doc that large nmix_ph can speed up convergence. 2021-09-17 12:53:12 +09:00
Jae-Mo Lihm 5ae4b70348 Remove hardcoded maxter in mix_pot. Use allocatable arrays. 2021-09-17 12:49:01 +09:00
Paolo Umari e8493b4702 Removed some recently and less recently introduced bugs. 2021-09-16 12:52:40 +02:00
Paolo Giannozzi 13d7b92d43 Oops ... name change needed in many more places 2021-09-16 10:02:39 +02:00
Jae-Mo Lihm d842fc3fd0 Allow nmix_ph to be greater than 4 2021-09-16 14:52:45 +09:00
Paolo Giannozzi 99098faf5e xml_openfile in xmltools renamed xml_open_file 
Prevents a potential name conflict with a routines with the same name in FoX
 2021-09-15 16:24:49 +02:00
Paolo Umari 5775c1ef79 Solved recently introduced bug 2021-09-15 15:03:58 +02:00
Paolo Giannozzi 567202b6eb Merge branch 'develop' of gitlab.com:giannozz/q-e into plotband 2021-09-14 14:32:49 +02:00
giannozz bae6d4afdd Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   PHonon/PH/compute_drhous_nc.f90
 2021-09-14 10:19:51 +00:00
Paolo Giannozzi 5dded38880 Plotband problem 
================
plotband.x was not correctly plotting the bands under some not-so-special
circumstances. The problem was the redefinition of "dxmod_save", used to
figure out whether the line is continuous or not. If a too small value of
"dxmod_save" is assumed, all subsequent points collapsed into the same one
 2021-09-14 12:01:12 +02:00