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322 Commits

Author SHA1 Message Date
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 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
fabrizio22 8c688b542a XClib - dft unused IDs removed 2021-10-13 22:24:39 +02:00
fabrizio22 b35226c629 XClib - xclib_test aligned 2021-10-13 22:24:39 +02:00
fabrizio22 73fabcd484 XClib - old xc-labels deleted, 2 modules renamed 2021-10-13 22:24:39 +02:00
fabrizio22 d36c1cbc3a XClib - qe_dft_list incorporated 2021-10-13 22:24:39 +02:00
fabrizio22 e1bc1a89fd XClib - qe_dft_list scratch 2021-10-13 22:24:39 +02:00
fabrizio22 15a408e501 XClib - fix in gcx_spin 2021-10-13 22:24:39 +02:00
fabrizio22 86494b74d0 XClib test - adds and simplification 3 2021-10-13 22:24:39 +02:00
fabrizio22 bb6ba4275a XClib test - adds and simplification 2 2021-10-13 22:24:39 +02:00
fabrizio22 1af614ed9f XClib test - adds and simplification 1 2021-10-13 22:24:39 +02:00
fabrizio22 c46452381b XClib - dft_info detached from xclib_test 2021-10-13 22:24:39 +02:00
fabrizio22 31aaac73f8 XClib test - small fix 2021-10-13 22:24:39 +02:00
fabrizio22 f11456f8cd XClib test - input adjusted 2021-10-13 22:24:39 +02:00
fabrizio22 0cb3d6128a XClib - xml benchmark data 2021-10-13 22:24:39 +02:00
fabrizio22 5146cecf97 XClib test - xml bench data (LDA scratch) 2021-10-13 22:24:39 +02:00
Fabrizio Ferrari e1133c935b A bug fix for the polarized gga term in cx0 functional 2021-10-04 14:30:57 +00:00
Ye Luo 66e154a149 Merge branch 'beef_acc_workaround' into 'develop' 
Beef acc workaround

See merge request QEF/q-e!1554
 2021-09-17 14:09:06 +00:00
fabrizio22 41249deb21 Ford-PHonon - Ford config. files renamed 2021-09-09 18:17:50 +02:00
fabrizio22 1ca8f30c9a workaround for beef gga - libxc part (secondary) 2021-09-09 15:12:58 +02:00
fabrizio22 d4d96408bd workaround for beef gga - deriv xc 2021-09-09 10:51:57 +02:00
fabrizio22 7a0a57e1dc workaround for beef gga when acc active 2021-09-09 10:51:57 +02:00
giannozz 38720dc682 Merge branch 'XClib-again' into 'develop' 
quick fix to issue 205

See merge request QEF/q-e!1503
 2021-07-16 20:04:23 +00:00
Ye Luo f74cfd93e1 Change -acc handling in CMake. 2021-07-15 23:12:34 -05:00
Fabrizio Ferrari 7448795d33 quick fix to issue 205 2021-07-15 12:08:15 +00:00
fabrizio22 daf37eb8d9 libxc init - fix for nspin=4 case 2021-07-14 20:16:25 +02:00
fabrizio22 d4e29f676c XClib_test minor fixes 2021-07-13 17:43:08 +02:00
fabrizio22 754600d688 XClib-acc - omp restored 2021-07-09 18:21:33 +02:00
fabrizio22 fac6660a1a XClib-acc - BEEF disabled with openACC 2021-07-09 17:06:04 +02:00
fabrizio22 8a07275396 XClib-acc - GGA corr pol 2021-07-05 18:27:20 +02:00
fabrizio22 7727978d0a XClib-acc - GGA exch pol 2021-07-05 17:59:29 +02:00
fabrizio22 ae37e1c9a4 XClib-acc - GGA unpol 2021-07-05 16:58:39 +02:00
fabrizio22 6f8a8f87b5 XClib-acc - LSDA 2021-07-05 16:51:34 +02:00
fabrizio22 a0bb6deb81 XClib-acc - LDA unpol 2021-07-05 16:46:48 +02:00
fabrizio22 fbe0597c47 dft shortname xml restriction removed for vdw 2021-07-01 22:05:28 +02:00
fabrizio22 737981edf6 XClib - small fix on libxc ext params index 2021-07-01 17:06:36 +02:00
fabrizio22 51f151d4c7 dft names overlaps fix 2021-07-01 14:50:46 +02:00
fabrizio22 407723bc54 XClib - shortnames restriction for xml removed 2021-07-01 10:48:54 +02:00
fabrizio22 5bb9602a96 libxc-more - increased max ID for libxc 2021-06-30 16:27:51 +02:00
fabrizio22 e34ad09d4b libxc-more - possible qe-libxc conflicts fixed 2021-06-30 16:27:51 +02:00
giannozz 5673f1a842 Merge branch 'fix-gnu-warning' into 'develop' 
Tackle GNU warnings.

See merge request QEF/q-e!1439
 2021-06-15 16:31:18 +00:00
Ye Luo c4b9538c5c Tackle GNU warnings. 2021-06-11 23:29:34 -05:00
Hsin-Yu Ko 104d7bf669 safer approach to introduce libxc version printing 2021-06-07 21:04:49 -04:00
Hsin-Yu Ko ae185f2597 simplify version printing 2021-06-07 11:59:52 -04:00
Hsin-Yu Ko 859f2d2d60 remove tailing space 2021-06-07 11:45:39 -04:00
Hsin-Yu Ko 739951a879 add libxc version printing 2021-06-07 11:44:40 -04:00
Hsin-Yu Ko 7eeeefd4c8 libxc mgga rho threshold setting seems to not update the targeted variable 2021-05-31 23:11:21 -04:00
Ye Luo 69fbdcb0b1 Add unit test runner. 2021-05-23 09:58:06 -05:00
Ye Luo 4c419482ac Add XClib unit tests. 2021-05-02 16:00:35 -05:00
Ye Luo 01a13df4b2 Relocate unit tests. 2021-05-02 14:43:11 -05:00
Ikutaro Hamada 289d28131a rename RPBX HHNX to avoid a conflict with PBX 2021-04-10 14:36:11 +09:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi d926f20601 Cleanup: RPBE was not listed among allowed functionals. Names RPB and RPBX were 
ambiguous: RPB changed to REVX to remember that it belongs to revPBE, not RPBE
 2021-03-02 19:10:12 +01:00
giannozz 37e049ef78 Merge branch 'libxc-cmake' into 'develop' 
cmake with latest libxc release 5.1.2

See merge request QEF/q-e!1337
 2021-02-20 20:44:35 +00:00
fabrizio22 3324592404 fortran erf replaced in XClib 2021-02-18 17:05:10 +01:00
fabrizio22 d6326a2672 libxc minor fixes 2021-02-18 13:50:01 +01:00
fabrizio22 868fdb4b9a two fixes related to libxc ext params 2021-02-17 16:22:33 +01:00
fabrizio22 2a91940e52 cmake with libxc 5.1.2 - adjustments 2021-02-17 16:06:18 +01:00
fabrizio22 56182d55ea cmake with latest libxc release 5.1.2 2021-02-16 16:04:23 +01:00
fabrizio22 65803ce172 XClib - RPBE restored 2021-02-15 20:58:53 +01:00
fabrizio22 a03d63f8e6 XClib - output unit fix 2021-02-15 20:23:10 +01:00
giannozz ba437858fe Merge branch 'develop' into 'develop' 
fix for OMP statements in XClib

See merge request QEF/q-e!1328
 2021-02-12 07:21:47 +00:00
toxa81 bc9d56c63c fix for the OMP statements 2021-02-11 18:43:33 +01:00
fabrizio22 55c697535e fix to small libxc version-related glitches 2021-02-10 17:01:14 +01:00
gusmaogabriels c8d364fcbc FIX: BEEF-vdW inconsistent spinpol handling. 2021-02-06 01:30:55 -05:00
gusmaogabriels cfd77d5b04 FIX: BEEF-vdW incorrect spinpol handling. 2021-02-06 01:07:31 -05:00
giannozz f1e5fe0d8c Merge branch 'make_clean' into 'develop' 
Cleanup of installation scripts and Makefiles

See merge request QEF/q-e!1305
 2021-01-30 08:43:22 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Ye Luo ac54718de1 Disable test_qe_xclib 2021-01-28 19:28:45 -06:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Pietro Delugas db0da8b0d9 Merge branch 'merge_qegpu' into HEAD 2021-01-22 17:20:50 +01:00
Paolo Giannozzi b71754532d Doc: one misspell fixed, reference to github repository added 
Only needed libraries used in Makefile for LAXlib
 2021-01-22 12:55:33 +00:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Ye Luo ac846d8cd2 Move libbeef files back to XClib due to Makefile. 2021-01-20 13:20:07 -06:00
Ye Luo 575a619273 Move libbeef files to XClib/libbeef 2021-01-20 13:05:01 -06:00
Paolo Giannozzi 4e148c3c7f Small libbeef alignment 2021-01-20 19:06:53 +01:00
fabrizio22 d3f5aa012f XClib test docs update 2021-01-20 14:07:41 +01:00
fabrizio22 9b5d6aff7e XClib test compilation fixes 2021-01-20 13:36:43 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Paolo Giannozzi a8f20ea351 Fixes and doc 
Fix serial compilation of xclib_test; fix ELF with nspin=2; small updates
to the documentation
 2021-01-16 08:54:31 +00:00
giannozz 66e40e88d1 Merge branch 'makedep' into 'develop' 
Small problem with makedep, make.depend updated

See merge request QEF/q-e!1277
 2021-01-15 16:44:48 +00:00
Paolo Giannozzi ad4120fc97 Small problem with makedep, make.depend updated 2021-01-15 16:13:55 +00:00
fabrizio22 f017817921 XClib - routines for libxc ext params 2021-01-14 17:26:45 +01:00
fabrizio22 79a4dd80bf XClib - libxc initialization 2021-01-14 16:01:58 +01:00
fabrizio22 58af6e147e XClib - other cleanup and small changes 2021-01-06 17:21:32 +01:00
fabrizio22 dbc808dd13 XClib - Ford comments and minor changes 2021-01-06 17:17:33 +01:00
Paolo Giannozzi 0fd2814f94 Small change: remove unneeded dependencies upon QE modules 2021-01-06 16:06:22 +01:00
fabrizio22 5b245a02df XClib - some cleanup and comments 2021-01-06 16:06:22 +01:00
fabrizio22 ec6195c810 XClib - some clean up 2021-01-06 16:06:22 +01:00
fabrizio22 fbcfd9e8e0 XClib - libxc deriv XC kind in corr 2021-01-06 16:06:22 +01:00
fabrizio22 e0a454b8a4 XClib - libxc XC kind in corr 2021-01-06 16:06:22 +01:00
fabrizio22 dd2479871a XClib - libxc warnings updated 2021-01-06 16:06:22 +01:00
fabrizio22 ae2d1bef7e XClib - small fix for M06l functional 2021-01-06 16:06:22 +01:00
fabrizio22 bfaaeef3b5 XClib - test-info ext params 2021-01-06 16:06:22 +01:00
fabrizio22 5e2e7c8e08 XClib - test-info added 2021-01-06 16:06:22 +01:00
fabrizio22 6d3da3964e XClib - small compilation fixes 2021-01-06 16:06:22 +01:00
fabrizio22 7de63e6e4e XClib - test temporarily out of cmake 2021-01-06 16:06:22 +01:00
fabrizio22 ccccf39ecb XClib - xclib_test active 2021-01-06 16:06:22 +01:00
fabrizio22 3f80244ec9 XClib - xclib_test other clean-up 2021-01-06 16:06:22 +01:00
fabrizio22 10b458fb7a XClib - xclib_test some cleanup 2021-01-06 16:06:22 +01:00
fabrizio22 dd169bc91e XClib - xclib_test i/o namelists 2021-01-06 16:06:22 +01:00
fabrizio22 908accae60 XClib - xclib_test ugly but almost complete 2021-01-06 16:06:22 +01:00
fabrizio22 938c59211e XClib - input/output in benchmark test 2021-01-06 16:06:22 +01:00
fabrizio22 748952ba8a XClib - dumb mistakes fixed 2021-01-06 16:06:22 +01:00
fabrizio22 ad83f241d2 XClib - some cleanup and small fixes 2021-01-06 16:06:22 +01:00
fabrizio22 576d23e25e XClib - xclib_test-cleanup before data gen 2021-01-06 16:06:22 +01:00
fabrizio22 b47643683e XClib - mgga in xclib_test(preliminary) 2021-01-06 16:06:22 +01:00
fabrizio22 57b84fd30e XClib - preliminary test 2021-01-06 16:06:22 +01:00
fabrizio22 689c034014 XClib - compilation fixes 2021-01-06 16:06:22 +01:00
Paolo Giannozzi ab58e556b6 Tentative cMake for XClib + beef 2021-01-06 16:06:22 +01:00
Paolo Giannozzi c7fbd7ecbc BEEF merged into QE, courtesy Johannes Voss 2021-01-06 16:06:22 +01:00
fabrizio22 e3bd82c9bf XClib - some nonscf fixes 2021-01-06 15:42:52 +01:00
fabrizio22 55f6d62f4c XClib - a few fixes (including b3lyp) 2021-01-06 15:42:52 +01:00
fabrizio22 44d67841a7 XClib - some compilation fixes 2021-01-06 15:42:52 +01:00
fabrizio22 2199fa4b1e XClib - comb. of qe and libxc dft in dgcxc 2021-01-06 15:42:52 +01:00
fabrizio22 83bb5b9a53 XClib - comb. of qe and libxc dft in dmxc 2021-01-06 15:42:52 +01:00
fabrizio22 a4551cb211 XClib - xclib_test-cmake fix 2021-01-06 15:42:52 +01:00
fabrizio22 cf81c2d9c7 XClib - test moved from PP to XClib 2021-01-06 15:42:52 +01:00
fabrizio22 be4ebfb495 XClib - ford enabled-fix 2021-01-06 15:42:52 +01:00
fabrizio22 a77645f52b XClib - ford enabled 2021-01-06 15:42:52 +01:00
fabrizio22 fab84cd0a6 XClib - some fixes on libxc blocks 2021-01-06 15:42:52 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 a9a76e59e0 XClib - funct into XClib-fix ppacf 2021-01-06 15:36:00 +01:00
fabrizio22 04f8378f2f XClib - funct into XClib-fixes 2021-01-06 15:36:00 +01:00
fabrizio22 499af8a6be XClib - funct into XClib - pgi fix 2021-01-06 15:36:00 +01:00
fabrizio22 8da3d663e1 XClib - funct into XClib (except vdw) 2021-01-06 15:36:00 +01:00
fabrizio22 c9f3b3747d XClib - funct moved inside (scratch) 2021-01-06 15:36:00 +01:00
fabrizio22 bb3e2eb31b XClib - all external calls removed 2021-01-06 15:36:00 +01:00
fabrizio22 6c5404ffcd XClib - pw external call removed 2021-01-06 15:36:00 +01:00
fabrizio22 8162d6c433 XClib - ppacf updated to new XC routines 2021-01-06 15:36:00 +01:00
fabrizio22 ec95336946 XClib - some external calls removed (slater, gcxc..) 2021-01-06 15:36:00 +01:00
fabrizio22 f81ccfe2a5 XClib - some reorganization 2021-01-06 15:36:00 +01:00
fabrizio22 d8f12f38e9 XClib - some nomenclature adjustments 2021-01-06 15:36:00 +01:00
fabrizio22 ccdc5edb54 XClib - useless interfaces removed 2021-01-06 15:36:00 +01:00
fabrizio22 901de19d0f XClib - dgcxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 fb38f8a9c1 XClib - one interface for dmxc 2021-01-06 15:36:00 +01:00
fabrizio22 2a27424530 XClib - dmxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 5e7df83bde XClib - beef aligned 2021-01-06 15:36:00 +01:00
fabrizio22 90663b7bf9 XClib - mgga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 0336b35bc3 XClib - gga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 ecbf3cecf0 XClib - set thresholds part 1 2021-01-06 15:36:00 +01:00
fabrizio22 4b939d6ea3 XClib - external parameters stuff 2021-01-06 15:36:00 +01:00
fabrizio22 6dc52cb713 XClib - lda wrappers fix 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 507300560e XClib - small alignment fixes 2021-01-06 15:36:00 +01:00
fabrizio22 06468bfdb1 XClib - beef aligned 2021-01-06 15:36:00 +01:00
fabrizio22 de32fee1c6 XClib - some ext routines removed 2021-01-06 15:36:00 +01:00
fabrizio22 3d88b6cc02 XClib - mgga - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 5b7b7e50bd XClib - d_gga - spin 2021-01-06 15:35:59 +01:00
fabrizio22 e2e0db9c2d XClib - d_gga - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 afc3a9fdfb XClib - d_lda - nc 2021-01-06 15:35:59 +01:00
fabrizio22 1102c93213 XClib - d_lda - spin 2021-01-06 15:35:59 +01:00
fabrizio22 7621a4805d XClib - d_lda - unpol - fix2 and alignment 2021-01-06 15:35:59 +01:00
fabrizio22 e7823e3a26 XClib - d_lda - unpol - fix 2021-01-06 15:35:59 +01:00
fabrizio22 cff8e84ad1 XClib - d_lda - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 fedadfa8cd XClib - some gga fixes 2021-01-06 15:35:59 +01:00
fabrizio22 6a80871719 XClib - gga spin - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 694b37a53e XClib - gga unpol - scratch 2021-01-06 15:31:24 +01:00
fabrizio22 2566c6fcf9 XClib-lsda-scratch 2021-01-06 15:31:24 +01:00
fabrizio22 20e786e37e XClib - LDA - functionals in modules for gpu split 2021-01-06 15:31:24 +01:00
fabrizio22 def4d9df67 XClib - lda - initializations 2021-01-06 15:31:24 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00