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3709 Commits

Author SHA1 Message Date
giannozz 9df7f81d9a Merge branch 'fft_wraps' into 'develop' 
fft rho wrappers

See merge request QEF/q-e!1926
 2022-07-21 19:15:07 +00:00
fabrizio22 d565bf009c fft_wraps - some comments and cleanup 2022-07-20 15:21:49 +02:00
fabrizio22 2d4215229f fft_wraps - force_lc- check esm 2022-07-14 18:47:20 +02:00
Iurii Timrov 1bb4b3f412 Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite 2022-07-13 15:27:00 +02:00
fabrizio22 f1ea3ef1dd fft_wraps - rho_fft in sum_band_gpu 2022-07-13 11:39:36 +02:00
Ye Luo 466f76eabf Merge branch 'smallfixes' into 'develop' 
Small fixes

Closes #521

See merge request QEF/q-e!1915
 2022-07-12 12:56:56 +00:00
Paolo Giannozzi 834360e955 If MBD is used but not compiled, exit with an error and not with a crash 2022-07-12 08:31:02 +02:00
Pietro Delugas 6d64920462 initialize tahub variable in card_default_values 2022-07-11 19:14:32 +00:00
Pietro Delugas d744a93263 Merge branch 'background_hubbard_V' into 'develop' 
implement XML I/O for Hubbard_V background channels

See merge request QEF/q-e!1907
 2022-07-11 10:56:55 +00:00
fabrizio22 026ea961b5 fft_rho - whole rho_g2r on gpu 2022-07-11 10:18:28 +02:00
fabrizio22 b74276b2f1 fft_rho - g2r_2 on acc 2022-07-11 10:18:28 +02:00
fabrizio22 c479b4e5b8 fft_rho - 1dto3d an acc 2022-07-11 10:18:28 +02:00
fabrizio22 9eb16741a7 fft_rho - g2r_1 scratch 2022-07-11 10:18:28 +02:00
Paolo Giannozzi 0c8d955468 FoX no longer the default (not sure how to do that in cmake) 2022-07-08 20:49:48 +02:00
Pietro Delugas 849fc22f60 fix previous commit 
read backgroung manyfold number from hubbard_v elements
 2022-07-08 17:36:22 +02:00
Pietro Delugas 4a62e97a7a read backgroung manyfold number from hubbard_v elements 2022-07-08 17:15:08 +02:00
giannozz 7d724f0e0c Merge branch 'lr_acc' into 'develop' 
Linear response code accelerated with OpenACC

See merge request QEF/q-e!1898
 2022-07-08 14:44:23 +00:00
Pietro Delugas c8d7f583c2 reading all Vs from XML ... not only 1 2022-07-08 14:59:29 +02:00
Pietro Delugas 2285605ca7 implement XML I/O for Hubbard_V background channels 2022-07-08 13:00:10 +02:00
Davide Ceresoli a113683118 spline_ps removed as well 2022-07-05 11:02:45 +02:00
Paolo Giannozzi c3b1456cf5 [skip-CI] Cleanup 2022-07-02 19:50:37 +02:00
giannozz 5d415cbdd9 Merge branch 'fuchs' into 'develop' 
WIP: FoX replacement works again

See merge request QEF/q-e!1897
 2022-06-30 05:37:39 +00:00
Ivan Carnimeo dd9a95bb45 Restore g2kin (from gg2kin) in CP 2022-06-29 10:03:38 +02:00
Ivan Carnimeo 1c9b6bf83f g2kin gvecw version for CP renamed to gg2kin 2022-06-29 10:02:45 +02:00
Paolo Giannozzi 4026ab026d FoX replacement works again 2022-06-29 09:42:46 +02:00
Ivan Carnimeo b43926d7b1 fix the fix 2022-06-28 19:28:55 +02:00
Paolo Giannozzi b24212d749 Do not access undefined spin components in non-magnetic non-colinear case 2022-06-26 10:13:44 +02:00
Iurii Timrov fc33c29a18 Minor Hubbard-related changes 2022-06-08 13:45:23 +02:00
Pietro Delugas bc61aa8b81 Merge branch 'new_220603' into 'develop' 
renaming input/rism and input/fcp elements

Closes #495

See merge request QEF/q-e!1867
 2022-06-03 20:19:50 +00:00
Pietro Delugas 9b90c946e0 disable dftU ouput XML element for U+V+back case 
the printout is not yet implement for this case, and was causing
an internal error.
thanks to @ye-luo
 2022-06-03 18:47:10 +02:00
Pietro Delugas fb4dd8c7e5 renaming input/rism and input/fcp elements 
new schema 220603

moved to input/rism_settings and input/fcp_settings
change was necessary because the "rism" and "fcp"
already present in input/control_variables were causing problem to
the Fortran XML reader.
 2022-06-03 13:58:36 +02:00
Ye Luo d79ea110d9 Merge branch 'environ-ms-gcs-update' into 'develop' 
Environ ms gcs update

See merge request QEF/q-e!1863
 2022-06-02 21:47:24 +00:00
Edan Bainglass 83b8006ba4 Added comments regarding use of stub files 2022-06-02 15:44:56 -05:00
Pietro Delugas 68aa6c2e3e changing schema version in qexsd header 2022-06-01 08:48:29 +02:00
Pietro Delugas 3daa23fb43 Merge remote-tracking branch mr_rism' into develop 2022-05-31 16:31:45 +02:00
Iurii Timrov 5364f14c26 Passing Hubbard-related quantities to the XML schema 2022-05-27 16:59:22 +00:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Victor Yu 83483ea04f Fix input_occupations in xml file 2022-05-20 16:34:58 -04:00
Iurii Timrov 3286175316 OOB bugfix in the new DFT+Hubbard syntax 2022-05-11 14:42:57 +02:00
Edan Bainglass e6a2ba6779 Changed `sub_name` to `routine` 2022-05-02 19:06:41 -05:00
Edan Bainglass 25c514eeaf Updated Environ initialization 2022-05-02 15:57:17 -05:00
giannozz 6641423f5b Merge branch 'rho_grad_fft_acc' into 'develop' 
rho gradient and fft gpu duplication removed

See merge request QEF/q-e!1820
 2022-05-02 18:38:41 +00:00
Paolo Giannozzi 754321ec01 More xml cleanup, cray workarounds, fix for a small error previosly introduced 2022-05-01 11:58:16 +02:00
Paolo Giannozzi b0cd029223 Some cleanup of xml file write 2022-04-29 17:14:24 +02:00
Paolo Giannozzi 52a714b1e6 Minor cleanup (of major mess) 2022-04-27 22:39:51 +02:00
fabrizio22 87008577fb rho_ffts - rho_r2g_gpu removed 2022-04-26 17:44:50 +02:00
fabrizio22 1ed15aa694 rho_ffts - graddot_gpu removed 2022-04-26 16:07:11 +02:00
fabrizio22 073b0877b6 rho_ffts - cpu fix to gradient_g2r 2022-04-26 15:29:57 +02:00
fabrizio22 70d9840beb rho_ffts - gradient_g2r_gpu removed 2022-04-26 14:32:08 +02:00
fabrizio22 54fd4e8754 XClib-acc - present instead of deviceptr in gradcorr 2022-04-22 13:28:33 +02:00