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1,306 Commits 16 Branches 9 Tags 86 MiB
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1306 Commits

Author SHA1 Message Date
Anthony Scemama 5d8dfacffe Bump version to 0.5.4 2023-10-06 11:35:02 +02:00
Anthony Scemama a7523fbf77 Now using posix_memalign 2023-10-06 11:33:33 +02:00
Anthony Scemama eaa44b45c4 Fixed bug in Jastrow en HPC 2023-09-27 22:12:26 +02:00
Anthony Scemama c70b7b246b Fixed Jastrow GL for spin-independent Jastrow 2023-09-27 15:56:37 +02:00
Anthony Scemama 5118359099 Bump version 2023-09-26 17:37:17 +02:00
Anthony Scemama 0ddaf0cd29 cast 2023-09-26 17:34:57 +02:00
Anthony Scemama 89a4a57c32 Added spin-independent Jastrow 2023-09-26 17:32:51 +02:00
Anthony Scemama ad378103a5 Fixed cast 2023-09-26 16:25:24 +02:00
Anthony Scemama 1dc1c0f192 Fixed warning with Clang 2023-09-26 16:10:37 +02:00
Anthony Scemama 233edeeae2 Fixed warning with Clang 2023-09-26 16:02:10 +02:00
Anthony Scemama 47c4ee7d01 Fixed parallel build with Fortran 2023-09-26 16:00:49 +02:00
Anthony Scemama ab596fe408 Fix CI 2023-09-26 15:18:22 +02:00
Anthony Scemama de98045fe4 Simplifying Fortran 2023-09-22 16:56:48 +02:00
Anthony Scemama 0d9af3c497 Cleaning Fortran 2023-09-22 16:41:43 +02:00
Anthony Scemama 50fa3aa754 Introduced qmckl_constants module 2023-09-22 09:33:54 +02:00
Anthony Scemama 7a995a0f6b Simplify Fortran call 2023-09-21 13:02:13 +02:00
Anthony Scemama 0d2327cae3 Accelerated 1-body Jastrow 2023-09-21 12:37:57 +02:00
Anthony Scemama 46785ddb7e Fixing IVDEP CI 2023-09-15 10:23:29 +02:00
Anthony Scemama 6939891ac3 Bug in J_gl 2023-09-14 17:41:45 +02:00
Anthony Scemama 42222f73a5 Merge olympe2:qmckl 2023-09-14 11:01:13 +02:00
Anthony Scemama 6919e16f9a Update version to 0.5.2 2023-09-14 11:01:08 +02:00
Anthony Scemama 561373fe4f Improved configure for nvc 2023-09-14 11:00:24 +02:00
Anthony Scemama c66188e641 Cleaning in SM 2023-09-14 09:56:28 +02:00
Anthony Scemama 932263d22f Cleaning in SM 2023-09-14 09:54:50 +02:00
Anthony Scemama 10ee050050 Removed IVPDEP from SM 2023-09-14 09:53:17 +02:00
Anthony Scemama 2291103a9b Merge branch 'master' of github.com:TREX-CoE/qmckl 
Conflicts:
	org/qmckl_sherman_morrison_woodbury.org
 2023-09-14 09:43:59 +02:00
Anthony Scemama fd2addb370 Added IVDEP and ALIGNED in configure.ac 2023-09-14 09:41:15 +02:00
Anthony Scemama d77dc26e52 Fix bugs for Python and Jastrow 2023-09-13 16:22:23 +02:00
Anthony Scemama 3db1765cdb Reduced OMP stack size 2023-09-13 13:23:16 +02:00
Anthony Scemama 5303bf88b3 Fixed bug in Jastrow gradient and Laplacian 2023-09-12 17:50:13 +02:00
Anthony Scemama 4133a6ba0e Fixed bug in 3-body Jastrow. Tested in CHAMP->correct 2023-09-12 16:41:26 +02:00
Anthony Scemama fc7d8b2af5 Testing CI 2023-09-12 11:28:14 +02:00
Anthony Scemama 1b5ce50b78 Testing CI 2023-09-12 11:25:53 +02:00
Anthony Scemama a5139dd66d Update ax_openmp.m4 2023-09-12 11:22:27 +02:00
Anthony Scemama 85e7592a6a Workflows 2023-09-12 11:12:55 +02:00
Anthony Scemama cbc8b9bd58 Fixes in Fortran interface 2023-09-11 17:05:41 +02:00
Anthony Scemama c176cd86c3 Update version in python 2023-08-31 18:13:37 +02:00
Anthony Scemama ecc19af2ba Remove GPU from configure 2023-08-31 17:31:27 +02:00
Anthony Scemama a14d8abd52 Example in C 2023-08-31 12:05:37 +02:00
Anthony Scemama 5d1373a2fb Version 0.4.1 2023-08-29 11:26:16 +02:00
Anthony Scemama bbf596bb4c Fix AO bug in HPC 2023-08-24 10:14:37 +02:00
Anthony Scemama 803f914fb3 Initialize ao_vgl to zero 2023-08-24 09:59:57 +02:00
Anthony Scemama 1f3a08fa30 Avoid FPE in Jastrow GL 2023-08-23 14:32:33 +02:00
Anthony Scemama 2a38543ba0 Avoid FPE in Jastrow 2023-08-23 13:58:51 +02:00
Anthony Scemama 71d271572e Check values of type_nucl in Jastrow 2023-08-23 13:40:32 +02:00
Anthony Scemama 5b64b44b1f
Merge pull request #111 from fmgjcoppens/wb3x3 
Wb3x3
 2023-07-13 09:44:50 +02:00
Anthony Scemama 38a7c3ba6f
Merge pull request #109 from fmgjcoppens/wb2x2_doc 
Wb2x2 doc kernel
 2023-07-13 09:44:31 +02:00
Francois Coppens 44323468e6 Added woodbury 3x3 HPC and DOC kernels back. They pass the tests. 2023-07-12 15:48:43 +02:00
Francois Coppens 81be8263a0 Fixed mismached array size in splitting doc kernel. Test passes now. 2023-07-12 15:48:05 +02:00
Francois Coppens 5f888abe5b Added missing headers and interfaces. 2023-07-12 15:48:04 +02:00