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282 Commits

Author SHA1 Message Date
Paolo Giannozzi e0799d04d2 Misspell 2022-02-17 14:35:17 +01:00
fabrizio22 bd40324e1b BEEF - two openACC related fixes 2022-01-27 15:19:39 +01:00
fabrizio22 e6be3bfd3e XClib - forgotten deallocation in dmuxc 2021-12-15 11:22:44 +01:00
fabrizio22 9a76a5ac02 XClib - minor fixes in xc_infos.x 2021-12-14 17:55:37 +01:00
Ye Luo fb8dcaf0ee Remove unused variables. 2021-12-10 21:36:03 -06:00
giannozz a4f6dc4fa0 Merge branch 'xc_minor_updates' into 'develop' 
XC test updates

See merge request QEF/q-e!1673
 2021-12-10 20:07:57 +00:00
giannozz 385c4333fc Small fixes to XClib after recent changes 2021-12-09 17:34:14 +00:00
fabrizio22 765d791e9e XClib_test - small fixes 2021-12-09 16:01:53 +01:00
fabrizio22 20e5253d9f XClib_test - benchmark data updated 2021-12-09 15:18:39 +01:00
fabrizio22 22cb8cf3b1 XClib - minor stuff 2021-12-09 12:46:22 +01:00
fabrizio22 ac453c82c5 XClib - dft refs and warnings updated 2021-12-09 11:03:14 +01:00
giannozz d56b3b09bb Merge branch 'add-vdW-DF-ahxc' into 'develop' 
Access to analytical-hole range-separated (and nonlocal-corralation) hybrids: vdW-DF-ahcx,...

See merge request QEF/q-e!1667
 2021-12-08 14:04:56 +00:00
fabrizio22 a3d4cda070 XClib - small adds (Libxc ext params example) 2021-12-07 16:10:51 +01:00
hyldgaar d88c11b653 Update also of the qe_dft_ref descriptions. 2021-12-06 20:49:22 +01:00
hyldgaar cbbe120a51 Uppdate of references as related to vdW-DFs (including new vdW-DF-ahcx and old ones) 
and for pbe-ah and pbesol-ah.
 2021-12-06 16:07:19 +01:00
hyldgaar f9fb42336b ... And omitting xclib_error also in this file 2021-12-06 13:01:55 +01:00
hyldgaar 58c777a8cf Alse commented out tha xclib_error call now 2021-12-06 12:18:23 +01:00
fabrizio22 2c44792a15 XClib_test - m06l data updated 2021-12-06 11:22:35 +01:00
hyldgaar 94dba9c4d9 Added acc specification in the axsr and underlying analytical-hole subroutine 2021-12-06 11:08:19 +01:00
hyldgaar b6f45f4278 Correcting errors that confuses pgi and the Cmake-tests for 
Together with the previously committed files (Modules/funct.f90 and
XClib/qe_dft_list.f90 and XClib/dft_setting_routines.f90) this is
opening up for vdW-DF-ahcx (and vdW-DF2-AH and PBE-AH and PBESOL-AH
calcs).
r Please enter the commit message for your changes. Lines starting
 2021-12-05 19:03:26 +01:00
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
fabrizio22 6d314df663 mGGA-spin test-suite changed and M06L fixed 2021-12-03 14:47:51 +01:00
fabrizio22 ee7d78466d XClib Ford adjustments 2021-12-02 12:08:21 +01:00
fabrizio22 552fea2184 xclib_test - all_libxc option fix 2021-12-02 12:06:08 +01:00
Sasha Fonari 9426e39610 Support C spec older than C99 2021-12-01 12:44:41 -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
Ye Luo 0bef52317d Replace COPY with symlink. 2021-11-24 16:48:21 -06:00
fabrizio22 38a3e4f324 XClib_test - gen+exe test restored 2021-11-24 22:03:52 +01:00
fabrizio22 b82a0c6787 XClib - fix for mgga+nonMgga case 2021-11-24 16:27:52 +01:00
fabrizio22 69bf4b6ccc XClib - few minor fixes 2021-11-24 14:31:49 +01:00
fabrizio22 0ffc2a7aab XClib - cmake test fixed and doc update 2021-11-24 12:01:10 +01:00
fabrizio22 2aec7617cf XClib xml test data 2021-11-24 12:01:10 +01:00
fabrizio22 bc934c50e4 XClib - mgga warnings 2021-11-24 12:01:10 +01:00
fabrizio22 3ebd4e0a99 XClib - possibility to use mgga and non-mgga 2021-11-24 12:01:10 +01:00
fabrizio22 c7a33fc0c4 XClib - dft name small fixes 2021-11-24 12:01:10 +01:00
fabrizio22 50ff8c125c XClib - contracted ID notation 2021-11-24 12:01:10 +01:00
fabrizio22 e3532ae9db XClib - doc update and compilation fix 2021-11-24 12:01:10 +01:00
fabrizio22 166f3b906a XClib - Libxc index notation works 2021-11-24 12:01:10 +01:00
fabrizio22 3d09292570 XClib - only index notation for Libxc 2021-11-24 12:01:10 +01:00
fabrizio22 5baf2cefda Vxc_acc - Libxc-side cleanup and optimization 2021-11-17 12:54:26 +01:00
fabrizio22 6941ae29e8 Vxc_acc - other Libxc-side fixes and optimization 2021-11-16 18:09:29 +01:00
fabrizio22 5ea56e06fb Vxc_acc - some Libxc-mgga side fixes and small improvements 2021-11-16 13:12:01 +01:00
fabrizio22 7258aff501 XClib - some trailing whitespaces removed 2021-11-15 18:45:52 +01:00
fabrizio22 b4a7e72d0f Vxc_acc - openACC compilation warnings fixed 2021-11-15 13:22:35 +01:00
fabrizio22 8dea2c3bf2 Vxc_acc - duplication of xc_wrappers removed 2021-11-15 12:11:45 +01:00
Ye Luo 97e135853a Only need qe_openacc_c for compiling. 2021-11-14 21:09:30 -06:00
fabrizio22 e1109df997 Vxc_acc - partial porting of xc derivatives 2021-11-14 20:36:12 +01:00