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21837 Commits

Author SHA1 Message Date
jodaelliott cabeed0acb remove references to trans/ epsil in examples and mark description as obselete in code 2022-04-28 15:28:31 +01:00
jodaelliott b4344f10aa Fixes a possible crash where PHonon tries to read u from file because it doesnt know to initialize grids 2022-04-25 16:08:40 +01:00
giannozz 3415e3fbd7 Merge branch 'XCderivs' into 'develop' 
XC derivatives on ACC

See merge request QEF/q-e!1811
 2022-04-25 06:24:39 +00:00
giannozz ef0e0fb328 Merge branch 'exx_gpu_bgrp' into 'develop' 
Fix vexx_gamma_gpu when not using band groups (bug in !1812)

See merge request QEF/q-e!1815
 2022-04-25 06:24:20 +00:00
Victor Yu bcd8e6ead7 Fix vexx_gamma_gpu when not using band groups 
Bug introduced in !1812
 2022-04-24 19:03:31 -04:00
giannozz c67aa9d65c Merge branch 'exx_gpu_bgrp' into 'develop' 
vexx_gamma_gpu band group

See merge request QEF/q-e!1812
 2022-04-24 06:42:23 +00:00
giannozz 55487aed2f Merge branch 'add-w90-target' into 'develop' 
[CMake] Add w90 customized target and also restore wannier90.x exectuable name.

See merge request QEF/q-e!1813
 2022-04-24 06:40:06 +00:00
Victor Yu 6bb70d8192 Fix band group parallelization for vexx_gamma_gpu 
Wrong dimension of psi and hpsi when using band groups.
 2022-04-23 13:31:06 -04:00
Victor Yu e313a37cc8 Remove unused GPU memory from vexx_gamma_gpu 2022-04-23 13:31:06 -04:00
Ye Luo 4351287468 [CMake] Add w90 customized target and also restore wannier90.x exectuable name. 2022-04-23 11:29:43 -05:00
Ye Luo 3fb637cac3 Merge branch 'fix-kcw' into 'develop' 
Fix KCW breakage in CUDA builds.

See merge request QEF/q-e!1814
 2022-04-23 16:11:30 +00:00
Ye Luo 3b0732c0f8 Fix KCW breakage in CUDA builds. 2022-04-23 10:00:40 -05:00
giannozz c212fdc64a Merge branch 'kcw_for_qef' into 'develop' 
Kcw for qef

Closes #3, #1, #7, #8, #4, and #6

See merge request QEF/q-e!1805
 2022-04-23 08:19:28 +00:00
fabrizio22 49a13b4b33 xc_deriv - another acc fix in mgga 2022-04-22 14:58:10 +02:00
giannozz a99453e20a Merge branch 'pre-merge' into 'develop' 
Interface for EPIq

See merge request QEF/q-e!1793
 2022-04-22 11:35:23 +00:00
Guglielmo Marchese 63cc94a020 Interface for EPIq 2022-04-22 11:35:23 +00:00
giannozz 487ebb04e7 Merge branch 'cp+U' into 'develop' 
CP restart with U wasn't working

See merge request QEF/q-e!1810
 2022-04-22 11:32:07 +00:00
fabrizio22 9600b28b36 xc_deriv - various fixes 2022-04-22 13:28:33 +02:00
fabrizio22 efe96e2348 xc_deriv - lda noncolin and mgga fix 2022-04-22 13:28:33 +02:00
fabrizio22 ca8dfcb9a1 xc_deriv - openMP fix in dmuxc 2022-04-22 13:28:33 +02:00
fabrizio22 a371143dad XClib - small fix in grho initialization 2022-04-22 13:28:33 +02:00
fabrizio22 54fd4e8754 XClib-acc - present instead of deviceptr in gradcorr 2022-04-22 13:28:33 +02:00
fabrizio22 69e1d21405 XClib-acc - present directive only in mGGA 2022-04-22 13:28:33 +02:00
fabrizio22 4c4b7a9e17 XClib-acc - present directive only in GGA 2022-04-22 13:28:33 +02:00
fabrizio22 2d02c7357b XClib-acc - present directive only in LDA 2022-04-22 13:28:33 +02:00
fabrizio22 27c5cf8b6d xc_deriv - small reordering in gga 2022-04-22 13:28:33 +02:00
fabrizio22 43bdebb9a8 xc_deriv - Libxc threshold fix 2022-04-22 13:28:33 +02:00
fabrizio22 36f3b98452 xc_deriv - gga libxc side set with openacc 2022-04-22 13:28:33 +02:00
fabrizio22 a36f9652be xc_deriv - fixes in openacc 2022-04-22 13:28:33 +02:00
fabrizio22 7a775b7322 xc_deriv - gga pol on openacc (not optimized) 2022-04-22 13:28:33 +02:00
fabrizio22 b7eeed8c9f xc_deriv - gga unpol on openacc 2022-04-22 13:28:33 +02:00
fabrizio22 188db86322 xc_deriv - gga_d_wrapper with openacc 2022-04-22 13:28:33 +02:00
fabrizio22 9dbe7a8cdc xc_deriv - openacc fixes in lda 2022-04-22 13:28:33 +02:00
fabrizio22 cb97d13bd2 xc_deriv - lsda ported on openacc 2022-04-22 13:28:33 +02:00
fabrizio22 72e5e2e37a xc_deriv - lda ported 2022-04-22 13:28:33 +02:00
Paolo Giannozzi 2e472a691c Release-notes updated 2022-04-22 11:52:42 +02:00
Paolo Giannozzi 2d064f3f3e CP restart with U wasn't working at all. Not sure it works now but at least 
it doesn't crash. Hopefully fixes issue 484.
 2022-04-22 11:42:42 +02:00
Colonna Nicola 8e35570c23 Align KCW/PP Make and Cmake 2022-04-22 08:51:49 +02:00
Ye Luo eb071a0410 [CMake] move KCW internal things around and format with cmake-format-0.6.13. 2022-04-22 00:17:22 -05:00
ncolonna ed2ba6bc45 CMake for KCW/PP 2022-04-21 21:56:55 +02:00
giannozz 93a4fe3a84 Merge branch 'exx_fft' into 'develop' 
EXX FFT decomposition

See merge request QEF/q-e!1809
 2022-04-21 19:53:30 +00:00
ncolonna dffcad84cb Update CMake files for KCW. PP not working properly yet. 
Added dependency on wannier90 (need to check the executable name)
 2022-04-21 17:30:09 +02:00
Victor Yu 263417a247 Remove a redundant memory copy in vexx_gamma_gpu 2022-04-21 11:13:26 -04:00
Victor Yu c314dab7f5 Use user specified FFT decomposition in exx 
Effectively this also changes the default from pencil to slab.
 2022-04-21 11:13:17 -04:00
ncolonna cb39c774ed Remove useless comment line in KCW/CMakeLists 2022-04-21 10:39:38 +02:00
ncolonna 2529392429 Rename KCW tests in test-suite 2022-04-21 10:33:43 +02:00
giannozz df3080b231 Merge branch 'fix_hubbard' into 'develop' 
New DFT+Hubbard syntax update

See merge request QEF/q-e!1807
 2022-04-21 06:18:02 +00:00
Iurii Timrov 73f9d4fa93 New DFT+Hubbard syntax update 2022-04-21 06:18:02 +00:00
Colonna Nicola 52845be3be Update KCW Makefile. 2022-04-20 12:43:33 +02:00
Colonna Nicola 140fc63d0f Update Makefiles for KCW. Set-up proper dependencies for KCW/PP 2022-04-20 12:06:07 +02:00