scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
23,172 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

322 Commits

Author SHA1 Message Date
Ye Luo 85b92856ca Move the libxc module out of the dft_setting_routines, indirectly the XClib module, to functions. 
When compiling C.f90 which uses module B which uses module A,
gfortran, ifort only need to see B.mod but nvfortran needs to see both A.mod and B.mod.
For this reason, if A and B belong to targets TA and TB respectively.
TB needs to use PUBLIC attribute when having a dependency on TA.
In this way, C.f90 finds the A.mod via the include path of A.mod propagated by TB.

If C.f90 doesn't need to know any internal detail about B.mod whether it uses A.mod or not,
it is better not to include A.mod in B.mod but just use A.mod in B.mod subroutines.
That is the method used in this patch.
 2023-03-28 21:36:21 -05:00
fabrizio22 ff2feaef48 libxc hybrid improved and rscan 2023-03-14 14:43:19 +01:00
fabrizio22 bd4a3c8864 libxc hybrid inclusion improved 2023-03-14 14:43:18 +01:00
Pietro Delugas d59d47fb9e fix pipeline in develop for MR !1981 2022-10-25 12:52:57 +02:00
hyldgaar e4ec291274 Update to enable range-separated hybrid vdW-DF2-ahbr 2022-10-19 15:45:34 +02:00
Fabrizio Ferrari 0bbc0a1687 XClib - ierr init was missing 2022-06-14 12:49:26 +00:00
fabrizio22 cfd7b02d64 XClib - acc atomic fix with macro 2022-06-01 13:08:16 +02:00
fabrizio22 557d506fb7 XClib - fix to acc_atomic bug in hpcsdk 21.5 2022-05-31 13:39:12 +02:00
fabrizio22 7464448b7f XClib - inside_error cleanup and race-related fixes 2022-05-24 18:31:16 +02:00
fabrizio22 5a8f957cb2 XClib - inside error in xc_derivs 2022-05-23 15:46:34 +02:00
fabrizio22 844d61a875 XClib - two fixes (omp and gf+acc) 2022-05-23 13:09:50 +02:00
Victor Yu be0542c980 Fix an OpenMP error in qe_drivers_gga.f90 2022-05-21 03:03:20 -07:00
fabrizio22 781423b29a XClib - omp variable declaration was missing 2022-05-20 11:15:55 +02:00
fabrizio22 8cbbf78742 XClib - beef gnu+acc compatibility and small cleanup 2022-05-18 11:43:07 +02:00
fabrizio22 358541f58d xclib - minor fix related to screening_param 2022-05-18 10:39:27 +02:00
fabrizio22 5d84c301e4 Fix to issue 462 (screening param) 2022-05-18 10:12:01 +02:00
fabrizio22 e06bfda017 XClib - fix in test compilation 2022-05-18 10:12:01 +02:00
fabrizio22 fc4bd7cda0 XClib - recover error messages in GPU regions 2022-05-18 10:12:01 +02:00
fabrizio22 48750a4790 XClib - inside error codes added 2022-05-18 10:12:01 +02:00
fabrizio22 ab3913ff55 XClib - gnu+acc compatible acc declarations in mGGA 2022-05-18 10:12:01 +02:00
fabrizio22 afb81f6c9a XClib - gnu+acc compatible acc declarations in GGA 2022-05-18 10:12:01 +02:00
fabrizio22 7befc1b13f XClib - gnu+acc compatible acc declarations in LDA 2022-05-18 10:12:01 +02:00
fabrizio22 b6ae6f950b rho_ffts - fixes in dxc noncol 2022-04-29 16:14:42 +02:00
fabrizio22 9600b28b36 xc_deriv - various fixes 2022-04-22 13:28:33 +02:00
fabrizio22 efe96e2348 xc_deriv - lda noncolin and mgga fix 2022-04-22 13:28:33 +02:00
fabrizio22 ca8dfcb9a1 xc_deriv - openMP fix in dmuxc 2022-04-22 13:28:33 +02:00
fabrizio22 a371143dad XClib - small fix in grho initialization 2022-04-22 13:28:33 +02:00
fabrizio22 69e1d21405 XClib-acc - present directive only in mGGA 2022-04-22 13:28:33 +02:00
fabrizio22 4c4b7a9e17 XClib-acc - present directive only in GGA 2022-04-22 13:28:33 +02:00
fabrizio22 2d02c7357b XClib-acc - present directive only in LDA 2022-04-22 13:28:33 +02:00
fabrizio22 27c5cf8b6d xc_deriv - small reordering in gga 2022-04-22 13:28:33 +02:00
fabrizio22 43bdebb9a8 xc_deriv - Libxc threshold fix 2022-04-22 13:28:33 +02:00
fabrizio22 36f3b98452 xc_deriv - gga libxc side set with openacc 2022-04-22 13:28:33 +02:00
fabrizio22 a36f9652be xc_deriv - fixes in openacc 2022-04-22 13:28:33 +02:00
fabrizio22 7a775b7322 xc_deriv - gga pol on openacc (not optimized) 2022-04-22 13:28:33 +02:00
fabrizio22 b7eeed8c9f xc_deriv - gga unpol on openacc 2022-04-22 13:28:33 +02:00
fabrizio22 188db86322 xc_deriv - gga_d_wrapper with openacc 2022-04-22 13:28:33 +02:00
fabrizio22 9dbe7a8cdc xc_deriv - openacc fixes in lda 2022-04-22 13:28:33 +02:00
fabrizio22 cb97d13bd2 xc_deriv - lsda ported on openacc 2022-04-22 13:28:33 +02:00
fabrizio22 72e5e2e37a xc_deriv - lda ported 2022-04-22 13:28:33 +02:00
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