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17379 Commits

Author SHA1 Message Date
Pierre Kestener 795ae34819 Add minimalist .editorconfig for f90, c/c++ and cuda source code files. 2022-06-24 13:01:57 +02:00
Pierre Kestener 27b97a0d01 Add annotation to trace call to abi_xgemm inside invovl computation. 
This is what takes a large part of the computation time inside subroutine solve_inner.
 2022-06-24 13:01:57 +02:00
Pierre Kestener 7c9184efb7 make sure nvtx is detected by using nvcc 2022-06-24 13:01:57 +02:00
Pierre Kestener a21aeef5da Fix build with newer gfortran (fix standard non-conformance) 2022-06-24 13:01:57 +02:00
Pierre Kestener c753938112 Syncing unfinished devel (TBC). 2022-06-24 13:01:57 +02:00
Pierre Kestener 6a64bb61e4 Add wrapper subroutine to xmpi_sum so that it can be called from C/Cuda through iso_c_binding. 2022-06-24 13:01:57 +02:00
Pierre Kestener ed70c6ae2a fix build system in 52_fft_mpi_noabirule and 53_ffts/abinit. Make sure libraries are rebuilt when all included files change. 2022-06-24 13:01:57 +02:00
Pierre Kestener 132583127c Make sure 12_hide_mpi is recompiled if any of the fortran included source (extension .finc) is modified 2022-06-24 13:01:57 +02:00
Pierre Kestener 7ec774a555 Fix tab/space indend in Makefile 2022-06-24 13:01:57 +02:00
Pierre Kestener 3f177d8577 remove useless extra parameter 2022-06-24 13:01:57 +02:00
Pierre Kestener de6bc84929 Update invovl on GPU; get prepared to allocate/deallocate a GPU workspace for invovl 2022-06-24 13:01:57 +02:00
Pierre Kestener 319c4c521a Get prepared to have invovl on GPU (cuda + iso_c_binding) 2022-06-24 13:01:57 +02:00
Pierre Kestener 10487ca296 Minor, change variable named (slightly better semantic) 2022-06-24 13:01:57 +02:00
Pierre Kestener b55a71bcc9 Protect inclusion of module m_nvtx_data (GPU only). 2022-06-24 13:01:57 +02:00
Pierre Kestener d819992174 Add a small variant to subroutine apply_block. 
This routine in used in Chebyshev filtering when applying inverse overlap
matrix. Apply_block is using a matrix-matrix multiplication, the variant
added here removes the loop over idat.
 2022-06-24 13:01:57 +02:00
Pierre Kestener 8f57eefee2 Add nvtx annotations inside apply_invovl 2022-06-24 13:01:57 +02:00
gonze 8d9da6ec84 Merge xuhe/mblwf/5c2a2c into _xuhe 2022-06-18 16:31:47 +02:00
Xavier Gonze d9f8e0910f Update ref file for v7#05 2022-06-18 11:01:41 +02:00
gonze 5742ae9d78 Slight adjustment of v7#05 2022-06-18 10:56:53 +02:00
gonze d097ccaa97 Update 2022-06-18 10:44:33 +02:00
hexu 5c2a2c8330 merge upstream and solve conflicts 2022-06-17 21:17:27 +02:00
hexu 1f34f24525 exclude NAG from test tmulti6_1 2022-06-17 18:27:56 +02:00
hexu bd0b034d4a adjust tolerance for tmulti6_1.abi; use magic_undef instead of NAN to avoid nag compiler complain 2022-06-17 14:16:34 +02:00
hexu cea7f1326f adjust references for test tmulti5_x; more LWF model tutorial 2022-06-17 10:54:21 +02:00
hexu 71c60ad1c2 update multibinit-spin tutorial test refs. move v9-t88 as LWF dynamics tutorial test, more LWF model tutorial 2022-06-17 09:15:13 +02:00
hexu f7238906a1 multibinit-files-file: improve documentation and adapt to abirules 2022-06-16 22:48:23 +02:00
hexu 74be29817c fix multibinit reading filenames logic, adjust autotest v9 t34 and t87 2022-06-16 17:38:15 +02:00
gonze 0326301fe1 Merge remote-tracking branch 'remotes/_bguster/develop' into _baguetl 2022-06-15 14:44:23 +02:00
gonze 8f95cb10a8 Merge branch 'develop' into _baguetl 2022-06-15 14:41:47 +02:00
gonze 6a001fb351 Merge _cpaillard/develop/4e52ce into _baguetl 2022-06-15 14:37:09 +02:00
gonze 7fda217fb0 Typos 2022-06-15 14:33:37 +02:00
hexu d1fcdc2f47 Multibint: fixes according to abirules 2022-06-15 11:09:39 +02:00
hexu d9fd83ce95 Merge remote-tracking branch 'trunk/develop' into mblwf 2022-06-15 10:17:53 +02:00
hexu 4b42c51903 update variable documentation for Multibinit files, and debug related tests 2022-06-15 10:17:10 +02:00
Charles Paillard 4e52cef22b checked the reference t104.abo test file due to prefix problem with reference file 2022-06-12 18:15:23 +02:00
Charles Paillard 3d7dab32e3 modified documentation and added tests for optcell 4,5,6 modification 2022-06-12 15:51:22 +02:00
gmatteo ac2c195763 Improve detection of inlined macros 2022-06-11 12:51:05 +02:00
Bogdan Guster b675699b82 Add t60 corr 2022-06-11 10:18:52 +02:00
Bogdan Guster d1534f295b Add modification to tests 2022-06-11 00:56:04 +02:00
Bogdan Guster e9e1d168f5 Add positive index 2022-06-11 00:49:37 +02:00
Bogdan Guster bfc30089ca Add modified tests related to ZPR. 2022-06-10 19:27:47 +02:00
Charles Paillard e610785041 updated to v9.7.5 2022-06-10 16:07:48 +02:00
Bogdan Guster 921c0d560b Add dielectric average in phonon mode decomposition 2022-06-10 15:08:30 +02:00
Bogdan Guster 115a1ace46 Merge branch 'develop' of gitlab:trunk/abinit into develop 2022-06-10 11:27:13 +02:00
baguetl 54de68124e Weird fix for multithreaded_getghc with nspden=4 2022-06-10 08:27:31 +02:00
gonze 0ec0b72744 Merge _fbrieuc/rt-tddft_v0/1708f7 into _fbrieuc 2022-06-08 15:41:43 -04:00
gonze 8d7fc26471 Enlarge slightly the tolerances to avoid problem with tpositron_3 ; 2022-06-08 11:43:35 -04:00
gonze c9acc83896 ratsm was not an argument of the add_atomic_fcts function, by default to 0.05, which was a bug - Fix by Ben Seddon. 2022-06-08 08:24:01 -04:00
brieucf 1708f74636 Merge branch 'tddft' into rt-tddft_v0 2022-06-08 13:14:57 +02:00
brieucf 2f2dc2e095 Merge branch 'develop' into tddft 2022-06-08 13:14:06 +02:00