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1,305 Commits 16 Branches 9 Tags 84 MiB
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1305 Commits

Author SHA1 Message Date
Anthony Scemama 8c5ec872ed CHange version 2024-04-10 16:38:10 +02:00
Anthony Scemama 5ee297a1c9 Removed scorecards 2024-03-29 09:27:40 +01:00
Anthony Scemama 5040ce1087 Removed redundant iso_c_binding 2024-02-26 09:23:23 +01:00
Anthony Scemama fd9ce7ed5e Deactivated hpc versions woodburry 2024-02-24 01:18:06 +02:00
Anthony Scemama 574cde88e5 Removed redundant iso_c_binding 2024-02-24 00:58:11 +02:00
Anthony Scemama e0abd84059 Fix Cray fortran errors 2024-02-23 16:37:31 +01:00
Anthony Scemama b2395ece87 Ordering problem in Fortran interface fixed 2024-02-23 16:15:56 +01:00
Anthony Scemama f745899f3a Replaced iso_c_binding by qmckl_constants 2024-02-23 12:06:13 +01:00
Anthony Scemama 83dea2b773 Fix warnings with Cray ftn 2024-02-23 11:56:28 +01:00
Anthony Scemama 21f40b3a13 Fixed gradient of Jastrow in HPC version 2024-02-21 16:33:49 +01:00
Anthony Scemama e07b8bfa55 Avoid memset in Jastrow 2024-02-20 23:59:28 +01:00
Anthony Scemama 41615ba14b Avoid memset in Jastrow 2024-02-20 23:38:34 +01:00
Anthony Scemama 2f0ca9f674 Improved Jastrow 2024-02-14 11:26:10 +01:00
Anthony Scemama be2a7199c2 simd 2024-02-14 11:11:50 +01:00
Anthony Scemama 2228ab23c5 Vectorization 2024-02-14 10:59:31 +01:00
Anthony Scemama 48b80f68f1 HPC implementation in Jastrow 2024-02-14 09:31:06 +01:00
Anthony Scemama 24e3f8dd11 OpenMP in Fortran function 2024-02-13 17:21:53 +01:00
Anthony Scemama 949cfb6f82 Accelerated Jastrow (OpenMP) 2024-02-13 17:07:59 +01:00
Anthony Scemama 6ce1d2cbb9 Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-02-07 17:06:32 +01:00
Anthony Scemama 6caf3521a4 commented loops 2024-02-07 17:06:27 +01:00
Anthony Scemama c6ea9c13a4 Removed ivdep 2024-02-07 17:04:18 +01:00
Anthony Scemama e20be734cc Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-02-07 14:58:05 +01:00
Anthony Scemama 023c9cda85 Moved ivdep 2024-02-07 14:57:24 +01:00
Anthony Scemama f08ed5da6d Fixing memset 2024-02-06 22:39:52 +01:00
Anthony Scemama 3a73e5722b Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-02-06 22:27:27 +01:00
Anthony Scemama a0e1843963 Fix memset 2024-02-06 22:27:17 +01:00
Anthony Scemama 5060bde30f Moved ivdep after omp simd 2024-01-30 23:46:06 +01:00
Anthony Scemama dd3db966b0 Replace += by = ... + for better FMA 2024-01-30 11:31:07 +01:00
Anthony Scemama ffbeb97df4 Improve BLAS detection for ARM 2024-01-30 11:24:17 +01:00
Anthony Scemama 43ebd409a8 Improved vectorization of mo_value 2024-01-29 11:59:39 +01:00
Anthony Scemama 098b6deec3 Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-01-11 14:33:48 +01:00
Anthony Scemama d257e28b92 Fix bug in HPC laplacian AO 2024-01-11 14:33:40 +01:00
Anthony Scemama 7e1dad0e4e
Update README.md 2024-01-09 08:19:36 +01:00
Anthony Scemama 7fc10a47a1 Fixed memory leak 2023-11-30 19:14:32 +01:00
Anthony Scemama 43b4aa81bd Revert to old way of computing ranges 2023-11-30 12:56:06 +01:00
Anthony Scemama b1891b267e New way to compute the nucleus range 2023-11-30 12:50:06 +01:00
Anthony Scemama 141a0a866e Fixed tests 2023-11-30 01:22:08 +01:00
Anthony Scemama dba15f6b84 Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-11-30 01:17:23 +01:00
Anthony Scemama 27b1134a4c Precision adjusted for MOs 2023-11-30 01:17:18 +01:00
Anthony Scemama 034f2e81e8
Merge pull request #112 from TREX-CoE/addman2-patch-1 
Update qmckl_ao.org
 2023-11-29 21:46:04 +01:00
addman2 2f69d2af21
Update qmckl_ao.org 
typo in documentation
 2023-11-29 19:53:03 +01:00
Anthony Scemama f150eb1610 Added functions to test the number of bits of precision 2023-11-29 11:41:16 +01:00
Anthony Scemama 4df54f21c7 Removed calloc 2023-11-29 02:10:20 +01:00
Anthony Scemama c6d193887a Fixed single precision 2023-11-29 01:18:15 +01:00
Anthony Scemama dbb49a2df5 Introduced SP in ao->mo 2023-11-28 23:37:15 +01:00
Anthony Scemama 6bf9388a4e Added control of precision in AOs 2023-11-28 17:00:39 +01:00
Anthony Scemama 063aada9e4 Added --with-icx 2023-11-28 12:44:35 +01:00
Anthony Scemama 952ca05bf0 Fix previous commit 2023-11-15 13:20:30 +01:00
Anthony Scemama f1764a5717 Better error message in trexio read 2023-11-15 13:03:07 +01:00
Anthony Scemama 5d8dfacffe Bump version to 0.5.4 2023-10-06 11:35:02 +02:00