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21237 Commits

Author SHA1 Message Date
hyldgaar 1da54b297b Updates of files with analytical hole range-separated hybrid addition: vdW-DF-ahcx, vdW-DF2-ah, PBE(sol)-ah 2021-12-04 21:04:44 +01:00
hyldgaar bc8b61b890 These files adds new (analytical-hole) range-separated hybrids: vdW-DF-ahcx, vdW-DF2-AH, PBE-AH, PBESOL-AH 2021-12-04 20:29:47 +01:00
Pietro Delugas 3745d5042d Merge branch 'cp_fix3' into 'develop' 
Fix test cases in test-suite/cp_sio2

See merge request QEF/q-e!1660
 2021-12-03 09:16:37 +00:00
giannozz 620ad4074a Merge branch 'beef-support-oldC' into 'develop' 
Support C spec older than C99

See merge request QEF/q-e!1661
 2021-12-02 07:37:59 +00:00
Sasha Fonari 9426e39610 Support C spec older than C99 2021-12-01 12:44:41 -05:00
Ivan Carnimeo 34b5597a4a FIX: test cp_sio2/sio2-us-lda-1.in now Passes 2021-12-01 18:31:40 +01:00
giannozz 8db99cafee Merge branch 'epslilon-metal-explanation' into 'develop' 
Add explanation to the epsilon.x when reporting metal

See merge request QEF/q-e!1658
 2021-12-01 17:11:18 +00:00
Sasha Fonari 32afac6b94 Add explanation to the epsilon.x when reporting metal 2021-12-01 08:39:32 -05:00
giannozz fe58499e9d Merge branch 'fix_ylrm_gpu' into 'develop' 
Increase limit of ylmr2_gpu kernel

See merge request QEF/q-e!1654
 2021-11-30 19:39:54 +00:00
giannozz 7552816124 Merge branch 'fix' into 'develop' 
tot_magnetization and lgamma_gamma tricks

See merge request QEF/q-e!1655
 2021-11-30 19:39:28 +00:00
Iurii Timrov 2355c74478 tot_magnetization and lgamma_gamma tricks 2021-11-30 19:39:28 +00:00
giannozz 656280f7f8 Merge branch 'Vxc_acc_cleanup' into 'develop' 
XC related acc adjustments

See merge request QEF/q-e!1656
 2021-11-30 19:37:18 +00:00
giannozz fd5f3b4a01 Merge branch 'charge_print' into 'develop' 
Make print charge work for up to 9999999 electrons

See merge request QEF/q-e!1657
 2021-11-30 19:37:01 +00:00
fabrizio22 0275508dc5 gradcorr - fix for USEGPU=no 2021-11-30 18:20:25 +01:00
Victor Yu 08b5ffbaa7 Make print charge work for up to 9999999 electrons 
The code was printing **** when simulating more than 9999 electrons.
 2021-11-30 08:03:39 -05:00
fabrizio22 43c698c5e4 Vxc_acc - mGGA cleanup 2021-11-30 11:13:04 +01:00
fabrizio22 19c681818e Vxc_acc - GGA cleanup 2021-11-30 11:13:04 +01:00
fabrizio22 7f257f9199 Vxc_acc - LDA cleanup 2021-11-30 11:13:04 +01:00
giannozz aa0ec93b7d Merge branch 'file_converter' into 'develop' 
Added a new file converter and an example of postprocessing

See merge request QEF/q-e!1652
 2021-11-29 14:12:50 +00:00
giannozz eef02b5066 Merge branch 'check_cusolver_with_nvcc' into 'develop' 
make autoconf check for cusolver always with nvcc

See merge request QEF/q-e!1651
 2021-11-29 14:12:33 +00:00
Paolo Giannozzi 69da22c623 [skip-CI] Misspells 2021-11-29 15:11:04 +01:00
Pietro Bonfa 8d6f1d70b3 Increased limit of ylmr2_gpu kernel 2021-11-29 14:45:27 +01:00
Paolo Giannozzi 61fee6a408 CMake updated (maybe) 2021-11-29 14:18:17 +01:00
Paolo Giannozzi 76d3de1140 Version number pushed, CMake version specified 2021-11-29 14:13:36 +01:00
giannozz 0e779ed055 Merge branch 'develop' into 'develop' 
Add nimage test infrastructure

See merge request QEF/q-e!1653
 2021-11-29 11:51:15 +00:00
Samuel Ponce f08eef9802 Add nimage test infrastructure 
Also change the max number of iterations in epw_mob_ibte_sym/epw9.in from 20
to 10 and update the Benchmark reference accordingly.
 2021-11-29 11:41:07 +01:00
giannozz b924689f1a Merge branch 'cp_fix2' into 'develop' 
duplicated g_d removed from cp

See merge request QEF/q-e!1645
 2021-11-27 21:15:14 +00:00
giannozz 3a5bfc5344 Merge branch 'smallerbuffer' into 'develop' 
Reduce buffers memory footprint.

See merge request QEF/q-e!1646
 2021-11-27 21:14:44 +00:00
giannozz 4653452da8 Merge branch 'force_fix' into 'develop' 
Fix for forces set to zero in vc-relax calculation

See merge request QEF/q-e!1648
 2021-11-27 21:13:49 +00:00
giannozz b1c4ab836e Merge branch 'fix_hp' into 'develop' 
Various improvements in the HP code

See merge request QEF/q-e!1649
 2021-11-27 21:13:27 +00:00
Iurii Timrov be18c36f75 Various improvements in the HP code 2021-11-27 21:13:27 +00:00
giannozz dc70a5624c Merge branch 'fix-error-reporting' into 'develop' 
Fixed error reporting problem caused by negative error numbers.

See merge request QEF/q-e!1650
 2021-11-27 21:13:09 +00:00
Paolo Giannozzi 4f650fd170 Added a new file converter and an example of postprocessing 2021-11-27 22:08:18 +01:00
Pietro Delugas 8a114ca5b8 make autoconf check for cusolver always with nvcc 
the check for cusolver is done the C compiler pointed by CC and fails very often
 2021-11-26 17:08:50 +01:00
Pietro Delugas 9228ce3abc skip check for cp_sio2 - sio2-us-lda-cg.in 2021-11-26 15:23:44 +01:00
Pietro Bonfa 2b7b2cdac4 Fixed error reporting problem caused by negative error numbers. 2021-11-26 12:52:51 +01:00
giannozz bcb15072ce Merge branch 'EPW-5.4.1' into 'develop' 
EPW v.5.4.1

See merge request QEF/q-e!1644
 2021-11-26 07:17:10 +00:00
Paolo Giannozzi 0f26d2f178 More small changes 
Documentation, version numbers, MBD
 2021-11-25 22:25:24 +01:00
Paolo Giannozzi 0cdc6da842 Merge branch 'develop' of gitlab.com:giannozz/q-e into force_fix 2021-11-25 20:45:24 +01:00
Paolo Giannozzi 5ae75c8039 Fix for forces set to zero in vc-relax calculation 
If all if_pos == 0, routine "force" is called anyway and forces are set to zero
in order to avoid funny problems in variable-cell calculations
 2021-11-25 18:42:31 +01:00
Ye Luo 1d69093b87 Merge branch 'limit-chars' into 'develop' 
Restrict git log print to first characters.

See merge request QEF/q-e!1647
 2021-11-25 16:58:11 +00:00
Ye Luo 4b80c1cd65 Restrict git log print to first characters. 2021-11-25 09:53:00 -06:00
Pietro Bonfa 75a0836b87 Error converted to info 2021-11-25 15:51:09 +01:00
Pietro Bonfa 5bdbfac2c0 Resetting buffers more often 2021-11-25 14:21:28 +01:00
Ivan Carnimeo daecfb6279 duplicated g_d removed from cp 2021-11-25 12:58:19 +01:00
giannozz 524b2887f1 Merge branch 'spinorb' into 'develop' 
Spin_orbit cleanup (again)

See merge request QEF/q-e!1632
 2021-11-25 10:09:25 +00:00
Pietro Delugas a230eae567 Merge branch 'cp_fix' into 'develop' 
FIX: this fixes the two tests:

See merge request QEF/q-e!1643
 2021-11-25 08:38:26 +00:00
Ye Luo c1a1b549f9 Merge branch 'XClib_dft_stuff' into 'develop' 
Libxc ID notation and XClib testing data

See merge request QEF/q-e!1642
 2021-11-24 22:57:30 +00:00
Ye Luo 0bef52317d Replace COPY with symlink. 2021-11-24 16:48:21 -06:00
Pietro Delugas a860c03930 offload loop in newinit_x 2021-11-24 23:28:47 +01:00