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25246 Commits

Author SHA1 Message Date
Sabyasachi Tiwari 1e12bef7f6 Merge branch 'sabyadk/EPW' into 'develop' 
A minor fix in EPW v6.0

See merge request QEF/q-e!2666
 2025-07-28 16:26:30 +00:00
Sabyasachi Tiwari ade097399b A minor fix in EPW v6.0 2025-07-28 16:26:30 +00:00
Lorenzo Paulatto ab07f093a7 Merge branch 'requests' into 'develop' 
Updated d3q

See merge request QEF/q-e!2669
 2025-07-25 08:15:26 +00:00
Lorenzo Paulatto 223f52d2ba updated d3q 2025-07-25 09:52:55 +02:00
giannozz dc587e9903 Merge branch 'develop' into 'develop' 
Attempt to get rid of bogus test-suite error

See merge request QEF/q-e!2663
 2025-07-15 14:54:23 +00:00
Paolo Giannozzi cf67cf8df6 Attempt to get rid of bogus test-suite error 2025-07-15 16:52:59 +02:00
giannozz 144bc785cb Merge branch 'develop' into 'develop' 
A few test-suite output updated after recent changes

See merge request QEF/q-e!2662
 2025-07-15 08:32:17 +00:00
Paolo Giannozzi 6c5cfab515 A few test-suite output updated after recent changes 2025-07-15 10:30:13 +02:00
giannozz 5d47f88e98 Merge branch 'odd-simpson' into 'develop' 
Simpson integration with even number of points

Closes #803

See merge request QEF/q-e!2658
 2025-07-14 17:05:18 +00:00
Paolo Giannozzi 9cc582151d Release notes updated 2025-07-14 18:43:06 +02:00
Paolo Giannozzi 1d8740da09 Merge branch 'odd-simpson' of gitlab.com:giannozz/q-e into odd-simpson 2025-07-14 18:42:37 +02:00
Paolo Giannozzi a2cd4cadb1 Merge branch 'develop' of gitlab.com:giannozz/q-e into odd-simpson 2025-07-14 18:40:10 +02:00
Paolo Giannozzi 2aff8d9659 Misplaced commans in write 2025-07-14 17:59:09 +02:00
Paolo Giannozzi a64d4138c0 Merge branch 'odd-simpson' of gitlab.com:giannozz/q-e into odd-simpson 2025-07-14 16:41:00 +02:00
Paolo Giannozzi 791555ae07 An input variable was not broadcast (bug!) 2025-07-14 16:39:22 +02:00
giannozz 972dabf60b Merge branch 'badformat' into 'develop' 
Bad format, gcc 15 doesn't like it. Fixes part of issue #784

See merge request QEF/q-e!2661
 2025-07-12 18:25:38 +00:00
Paolo Giannozzi ca872eabfd Bad format, gcc 15 doesn't like it. Fixes part of issue #784 2025-07-12 19:59:07 +02:00
giannozz ab1607f792 Merge branch 'kcw_unique_wannier_centers' into 'develop' 
Made KCW read_wannier_centers responsive to l_unique_manifold keyword

See merge request QEF/q-e!2657
 2025-07-10 17:19:51 +00:00
Paolo Giannozzi 4190b4e8a6 UPF-CASINO conversion 
Index mismatch in some cases of upf to casino conversion, reported by Masayuki Ochi. Should fix issue #803
 2025-07-09 18:18:26 +02:00
Paolo Giannozzi a9b580fc78 Missing cleaning 2025-07-03 09:08:45 +02:00
giannozz 3c11e307eb Merge branch 'a-few-qe-75-chores' into 'develop' 
A few qe 75 chores

See merge request QEF/q-e!2659
 2025-07-02 15:08:17 +00:00
Pietro Delugas a4fba78992 update metaGGA benchmarks for new libxc settings 2025-07-02 10:42:22 +02:00
Pietro Delugas ee2ae0f744 update version numbers 2025-07-02 09:45:01 +02:00
Pietro Delugas d0ec2374c3 fix: change dimentsion of libxc_flag array from max_flag to max_flag+1 2025-07-02 09:35:38 +02:00
Paolo Giannozzi ff995860d4 Comment 2025-07-01 18:08:59 +02:00
Paolo Giannozzi 0e7c9e9d6d Simpson integration with even number of points 
The original routine, devised to work with an odd number of grid points,
contained a workaround for the case of even number of grid points that did
not work (around). See issue #802. Usually not a big deal because just the
final point was neglected, and because PP files usually were forced to have
an odd number of grid points, but in some cases the effect was not negligible.
This version implements the same routine as in DFTK (see issue #802).
Not sure how good it is, but it is for sure better than the previous one.
 2025-07-01 17:37:32 +02:00
Edward Linscott a4840163a1 Made read_wannier_centers use l_unique_manifold 2025-06-30 10:26:48 +02:00
giannozz b73e3e2229 Merge branch 'develop' into 'develop' 
Cases to be skipped on test-suite (once again)

See merge request QEF/q-e!2654
 2025-06-29 09:28:33 +00:00
Paolo Giannozzi aa9b8ce212 Cases to be skipped on test-suite (once again) 
The latest MR did not fix the ph_multipole test failing for GPUs. Message signaling that the test must be skipped made uniform.
 2025-06-29 11:24:51 +02:00
giannozz 33efce63f5 Merge branch 'atomproj_nc_gramschmidt' into 'develop' 
Enable using external projector in pw2wannier90

See merge request QEF/q-e!2617
 2025-06-29 09:23:34 +00:00
jiang-yuha0 d81dd4e8b2 Enable using external projector in pw2wannier90 2025-06-29 09:23:34 +00:00
giannozz baf5946610 Merge branch 'monopole' into 'develop' 
Recently added multipole feature not working on GPU

See merge request QEF/q-e!2653
 2025-06-28 18:07:17 +00:00
Paolo Giannozzi a4d2848bc5 Recently added multiple feature not working on GPU 2025-06-27 19:43:40 +02:00
Pietro Delugas f608f4e155 Merge branch 'fix_MR_2650' into 'develop' 
Fixes for MR 2650

See merge request QEF/q-e!2652
 2025-06-27 09:37:40 +00:00
Pietro Delugas 00af899e40 fix checks on Hubbard_Um in pw_restart_new for the non collinear case 2025-06-27 10:00:37 +02:00
Pietro Delugas 10b137eb23 fix checks in pw_init_qexsd_input for the non collinear case 2025-06-27 09:15:01 +02:00
giannozz 84cd3d93cf Merge branch 'serial-crash' into 'develop' 
Write CRASH file in serial execution as well

See merge request QEF/q-e!2651
 2025-06-26 16:03:14 +00:00
Paolo Giannozzi 3bc8e73fa3 No need to return after stop 2025-06-26 17:39:13 +02:00
Paolo Giannozzi cbc58ff224 Write CRASH file in serial execution as well 2025-06-26 17:36:24 +02:00
giannozz e0639d074b Merge branch 'eric_xml_update' into 'develop' 
Update of XML I/O and fixes nscf initializations  for Orbital Resolved -DFT+U

See merge request QEF/q-e!2650
 2025-06-26 14:13:24 +00:00
Pietro Delugas 799275a46f added checks and measuers for OR-DFT-U with scf info from file 2025-06-26 11:10:45 +02:00
Pietro Delugas 21c5c792db clean pw also deallocates order_um 2025-06-26 11:10:45 +02:00
Pietro Delugas 080d2d16b0 fix numbers of elements for Hubbard_m 
we write only from 1 to 2*l + 1 instead of 1 t 2*hub_lmax +1
same thing, mutatis mutandis, for noncolinear
 2025-06-26 11:10:45 +02:00
Pietro Delugas 32c6cef2d1 fixes initialization of Hubbard_Um and Hubbard_alpha_m ldaU variables 
still to check if initialization of this bunch of variables can all be done
for all arrays over the whole allocated space
 2025-06-26 11:10:45 +02:00
Pietro Delugas 327ff07fb0 fix copy of Hubbard_Um_nc 
refixes copy ofd Hubbard_Um_nc and Hubbard_alpha_m as well

update qexsd_copy_dft in cp_restart_new
 2025-06-26 11:10:45 +02:00
Pietro Delugas 00c2dd18ce order_Um saved also for noncolinear calculations 2025-06-26 11:10:45 +02:00
Pietro Delugas bcb16cdcbe XML reports Hubbard Um-s also for the noncollinear case 2025-06-26 11:10:45 +02:00
Pietro Delugas ea4993b6d7 order_um saved and read together with scf info 2025-06-26 11:10:45 +02:00
Pietro Delugas 962e822bb0 add function to read order m from xml file 
adding forgotten and half useless file
 2025-06-26 11:10:44 +02:00
Pietro Delugas 597bb15810 fix to read value of Hubbard_m 2025-06-26 11:10:44 +02:00