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quantum-espresso
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21237 Commits

Author SHA1 Message Date
giannozz c47be3fc10 Merge branch 'newpp' into 'develop' 
New PP plot - Partial charge density from energy range

See merge request QEF/q-e!1587
 2021-10-15 18:58:06 +00:00
Pietro Delugas 082dab30fb fix_issue_in_rmm_diagonalization 2021-10-15 18:39:10 +02:00
ramirezfranciscof e65c327527 New PP functionality 2021-10-14 18:30:38 +02:00
giannozz d41e406c6e Merge branch 'test_LAXlib' into 'develop' 
fLAXlib tests

See merge request QEF/q-e!1577
 2021-10-14 16:25:36 +00:00
giannozz c63bb9764d Merge branch 'hubbard_oob' into 'develop' 
Possibile out-of-bounds error in Hubbard U

See merge request QEF/q-e!1583
 2021-10-14 13:36:42 +00:00
giannozz 9ee94ef8fa Merge branch 'gpu_relax_fix' into 'develop' 
Avoid zero-sized allocation on GPU

See merge request QEF/q-e!1584
 2021-10-14 13:36:14 +00:00
giannozz 6e9977dbfd Merge branch 'ph_bugfix' into 'develop' 
Fix bug in solve_e for lsda (current_spin was not set correctly)

See merge request QEF/q-e!1586
 2021-10-14 13:35:55 +00:00
Paolo Giannozzi 7325841a17 Link glitch in GWW 
Phonon libs should come before PW libs to avoid trouble with stupid linkers.
Also: link LR_Modules as well (again, stupid linkers that link useless stuff)
 2021-10-14 14:05:38 +02:00
Jae-Mo Lihm b9b9574144 Fix bug in solve_e for lsda (current_spin was not set correctly) 2021-10-14 16:59:13 +09:00
Paolo Giannozzi 1f9ff13920 Naaaah, my fix is still wrong 2021-10-14 08:48:42 +02:00
Victor Yu a83c6282e2 Avoid zero-sized allocation on GPU 2021-10-13 15:31:32 -07:00
fabrizio22 9da06219df XClib - various adjustments 2021-10-13 22:24:39 +02:00
fabrizio22 95111755d3 XClib - +META dfts removed and SCAN0 to libxc 2021-10-13 22:24:39 +02:00
fabrizio22 176dc91d93 XClib - libxc gga thresholds again 2021-10-13 22:24:39 +02:00
fabrizio22 e5d3914db6 XClib - small changes in test and libxc threshold refinements 2021-10-13 22:24:39 +02:00
fabrizio22 8a9d3751ff XClib - input test optimizations 2021-10-13 22:24:39 +02:00
fabrizio22 f17b2878c5 XClib - some additions to xc_infos 2021-10-13 22:24:39 +02:00
fabrizio22 c6b6ea0f90 XClib - libxc ext params some reorganization 2021-10-13 22:24:39 +02:00
fabrizio22 0f55b03a05 XClib - Libxc flags check improved 2021-10-13 22:24:39 +02:00
fabrizio22 063ee1fea8 XClib - test updates and m06l threshold fixes 2021-10-13 22:24:39 +02:00
fabrizio22 a070cb8ab0 XClib - some input adjustments in mgga 2021-10-13 22:24:39 +02:00
fabrizio22 3dc87c62eb XClib - q-e/libxc threshold alignment (attempt) 2021-10-13 22:24:39 +02:00
fabrizio22 843d85f7e6 XClib - some cleanup and libxc gga threshold 2021-10-13 22:24:39 +02:00
fabrizio22 83da94ff4c XClib_test - execution time added 2021-10-13 22:24:39 +02:00
fabrizio22 b9f4a54679 XClib - various fixes (plus mgga name warning) 2021-10-13 22:24:39 +02:00
fabrizio22 b8a537d66d XClib - Libxc dfts with no Exc included 2021-10-13 22:24:39 +02:00
fabrizio22 001fe34adf XClib - management of unusable Libxc dfts 2021-10-13 22:24:39 +02:00
fabrizio22 b4e227ef11 XClib - pbe index fix and xctest minor fixes 2021-10-13 22:24:39 +02:00
fabrizio22 ab8ade6fc7 XClib_test - some cleanup and doc update 2021-10-13 22:24:39 +02:00
fabrizio22 b6fde40df6 xclib_test - alignment fix 2021-10-13 22:24:39 +02:00
fabrizio22 cc340b9368 xclib_test - cmake fix 2021-10-13 22:24:39 +02:00
fabrizio22 0f2c8d2595 xclib_test - some cleanup 2021-10-13 22:24:39 +02:00
fabrizio22 1e2c689f5a xclib_test - some refinements 2021-10-13 22:24:39 +02:00
fabrizio22 a958e94d45 compilation fix in XClib 2021-10-13 22:24:39 +02:00
fabrizio22 cb0d1041fa xclib_test - various fixes 2021-10-13 22:24:39 +02:00
fabrizio22 dcd4aff7e2 xclib_test - libxc all in 2021-10-13 22:24:39 +02:00
fabrizio22 e45efa0c33 xclib_test - dft kind optimization 2021-10-13 22:24:39 +02:00
fabrizio22 5f2c588962 xclib_test - full QE dfts test 2021-10-13 22:24:39 +02:00
fabrizio22 4cbd1bbab2 xclib_test - xml tags by dft name 2021-10-13 22:24:39 +02:00
fabrizio22 2dff6ed25f XClib_test - some adjustments 2021-10-13 22:24:39 +02:00
fabrizio22 f378985003 dft_label type added for xc_infos 2021-10-13 22:24:39 +02:00
fabrizio22 beb124a249 dft refs in a separate module 2021-10-13 22:24:39 +02:00
fabrizio22 e42dd828d3 xc_infos program settled 2021-10-13 22:24:39 +02:00
fabrizio22 0fbcd3a55e dft index related fixes 2021-10-13 22:24:39 +02:00
fabrizio22 42b285a747 XClib alignment fix 2021-10-13 22:24:39 +02:00
fabrizio22 571b43ff49 fixes in xc_info and qe_dft_list 2021-10-13 22:24:39 +02:00
fabrizio22 0cc7e5241c xc_info qe dft mods 2021-10-13 22:24:39 +02:00
fabrizio22 c4bef944a9 XClib - dft indexes fixed in funct 2021-10-13 22:24:39 +02:00
fabrizio22 5edcfaa344 XClib - some cleanup (gradcorr) 2021-10-13 22:24:39 +02:00
fabrizio22 f3e9039f24 XClib - some more dft refs 2021-10-13 22:24:39 +02:00