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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 12:23:56 +01:00
Commit Graph

1284 Commits

Author SHA1 Message Date
c6ea9c13a4 Removed ivdep 2024-02-07 17:04:18 +01:00
e20be734cc Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-02-07 14:58:05 +01:00
023c9cda85 Moved ivdep 2024-02-07 14:57:24 +01:00
3a73e5722b Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-02-06 22:27:27 +01:00
a0e1843963 Fix memset 2024-02-06 22:27:17 +01:00
5060bde30f Moved ivdep after omp simd 2024-01-30 23:46:06 +01:00
dd3db966b0 Replace += by = ... + for better FMA 2024-01-30 11:31:07 +01:00
ffbeb97df4 Improve BLAS detection for ARM 2024-01-30 11:24:17 +01:00
43ebd409a8 Improved vectorization of mo_value 2024-01-29 11:59:39 +01:00
098b6deec3 Merge branch 'master' of github.com:TREX-CoE/qmckl 2024-01-11 14:33:48 +01:00
d257e28b92 Fix bug in HPC laplacian AO 2024-01-11 14:33:40 +01:00
7e1dad0e4e
Update README.md 2024-01-09 08:19:36 +01:00
7fc10a47a1 Fixed memory leak 2023-11-30 19:14:32 +01:00
43b4aa81bd Revert to old way of computing ranges 2023-11-30 12:56:06 +01:00
b1891b267e New way to compute the nucleus range 2023-11-30 12:50:06 +01:00
141a0a866e Fixed tests 2023-11-30 01:22:08 +01:00
dba15f6b84 Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-11-30 01:17:23 +01:00
27b1134a4c Precision adjusted for MOs 2023-11-30 01:17:18 +01:00
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
f150eb1610 Added functions to test the number of bits of precision 2023-11-29 11:41:16 +01:00
4df54f21c7 Removed calloc 2023-11-29 02:10:20 +01:00
c6d193887a Fixed single precision 2023-11-29 01:18:15 +01:00
dbb49a2df5 Introduced SP in ao->mo 2023-11-28 23:37:15 +01:00
6bf9388a4e Added control of precision in AOs 2023-11-28 17:00:39 +01:00
063aada9e4 Added --with-icx 2023-11-28 12:44:35 +01:00
952ca05bf0 Fix previous commit 2023-11-15 13:20:30 +01:00
f1764a5717 Better error message in trexio read 2023-11-15 13:03:07 +01:00
5d8dfacffe Bump version to 0.5.4 2023-10-06 11:35:02 +02:00
a7523fbf77 Now using posix_memalign 2023-10-06 11:33:33 +02:00
eaa44b45c4 Fixed bug in Jastrow en HPC 2023-09-27 22:12:26 +02:00
c70b7b246b Fixed Jastrow GL for spin-independent Jastrow 2023-09-27 15:56:37 +02:00
5118359099 Bump version 2023-09-26 17:37:17 +02:00
0ddaf0cd29 cast 2023-09-26 17:34:57 +02:00
89a4a57c32 Added spin-independent Jastrow 2023-09-26 17:32:51 +02:00
ad378103a5 Fixed cast 2023-09-26 16:25:24 +02:00
1dc1c0f192 Fixed warning with Clang 2023-09-26 16:10:37 +02:00
233edeeae2 Fixed warning with Clang 2023-09-26 16:02:10 +02:00
47c4ee7d01 Fixed parallel build with Fortran 2023-09-26 16:00:49 +02:00
ab596fe408 Fix CI 2023-09-26 15:18:22 +02:00
de98045fe4 Simplifying Fortran 2023-09-22 16:56:48 +02:00
0d9af3c497 Cleaning Fortran 2023-09-22 16:41:43 +02:00
50fa3aa754 Introduced qmckl_constants module 2023-09-22 09:33:54 +02:00
7a995a0f6b Simplify Fortran call 2023-09-21 13:02:13 +02:00
0d2327cae3 Accelerated 1-body Jastrow 2023-09-21 12:37:57 +02:00
46785ddb7e Fixing IVDEP CI 2023-09-15 10:23:29 +02:00
6939891ac3 Bug in J_gl 2023-09-14 17:41:45 +02:00
42222f73a5 Merge olympe2:qmckl 2023-09-14 11:01:13 +02:00
6919e16f9a Update version to 0.5.2 2023-09-14 11:01:08 +02:00
561373fe4f Improved configure for nvc 2023-09-14 11:00:24 +02:00