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5060bde30f
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Moved ivdep after omp simd
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2024-01-30 23:46:06 +01:00 |
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dd3db966b0
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Replace += by = ... + for better FMA
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2024-01-30 11:31:07 +01:00 |
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43ebd409a8
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Improved vectorization of mo_value
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2024-01-29 11:59:39 +01:00 |
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d257e28b92
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Fix bug in HPC laplacian AO
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2024-01-11 14:33:40 +01:00 |
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7fc10a47a1
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Fixed memory leak
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2023-11-30 19:14:32 +01:00 |
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43b4aa81bd
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Revert to old way of computing ranges
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2023-11-30 12:56:06 +01:00 |
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b1891b267e
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New way to compute the nucleus range
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2023-11-30 12:50:06 +01:00 |
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141a0a866e
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Fixed tests
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2023-11-30 01:22:08 +01:00 |
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dba15f6b84
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2023-11-30 01:17:23 +01:00 |
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27b1134a4c
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Precision adjusted for MOs
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2023-11-30 01:17:18 +01:00 |
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addman2
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2f69d2af21
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Update qmckl_ao.org
typo in documentation
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2023-11-29 19:53:03 +01:00 |
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f150eb1610
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Added functions to test the number of bits of precision
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2023-11-29 11:41:16 +01:00 |
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4df54f21c7
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Removed calloc
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2023-11-29 02:10:20 +01:00 |
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c6d193887a
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Fixed single precision
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2023-11-29 01:18:15 +01:00 |
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dbb49a2df5
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Introduced SP in ao->mo
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2023-11-28 23:37:15 +01:00 |
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6bf9388a4e
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Added control of precision in AOs
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2023-11-28 17:00:39 +01:00 |
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952ca05bf0
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Fix previous commit
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2023-11-15 13:20:30 +01:00 |
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f1764a5717
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Better error message in trexio read
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2023-11-15 13:03:07 +01:00 |
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a7523fbf77
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Now using posix_memalign
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2023-10-06 11:33:33 +02:00 |
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eaa44b45c4
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Fixed bug in Jastrow en HPC
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2023-09-27 22:12:26 +02:00 |
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c70b7b246b
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Fixed Jastrow GL for spin-independent Jastrow
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2023-09-27 15:56:37 +02:00 |
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0ddaf0cd29
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cast
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2023-09-26 17:34:57 +02:00 |
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89a4a57c32
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Added spin-independent Jastrow
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2023-09-26 17:32:51 +02:00 |
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ad378103a5
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Fixed cast
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2023-09-26 16:25:24 +02:00 |
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1dc1c0f192
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Fixed warning with Clang
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2023-09-26 16:10:37 +02:00 |
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233edeeae2
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Fixed warning with Clang
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2023-09-26 16:02:10 +02:00 |
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ab596fe408
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Fix CI
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2023-09-26 15:18:22 +02:00 |
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de98045fe4
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Simplifying Fortran
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2023-09-22 16:56:48 +02:00 |
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0d9af3c497
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Cleaning Fortran
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2023-09-22 16:41:43 +02:00 |
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50fa3aa754
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Introduced qmckl_constants module
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2023-09-22 09:33:54 +02:00 |
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7a995a0f6b
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Simplify Fortran call
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2023-09-21 13:02:13 +02:00 |
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0d2327cae3
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Accelerated 1-body Jastrow
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2023-09-21 12:37:57 +02:00 |
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6939891ac3
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Bug in J_gl
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2023-09-14 17:41:45 +02:00 |
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561373fe4f
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Improved configure for nvc
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2023-09-14 11:00:24 +02:00 |
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c66188e641
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Cleaning in SM
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2023-09-14 09:56:28 +02:00 |
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932263d22f
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Cleaning in SM
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2023-09-14 09:54:50 +02:00 |
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10ee050050
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Removed IVPDEP from SM
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2023-09-14 09:53:17 +02:00 |
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d77dc26e52
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Fix bugs for Python and Jastrow
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2023-09-13 16:22:23 +02:00 |
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3db1765cdb
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Reduced OMP stack size
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2023-09-13 13:23:16 +02:00 |
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5303bf88b3
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Fixed bug in Jastrow gradient and Laplacian
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2023-09-12 17:50:13 +02:00 |
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4133a6ba0e
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Fixed bug in 3-body Jastrow. Tested in CHAMP->correct
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2023-09-12 16:41:26 +02:00 |
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85e7592a6a
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Workflows
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2023-09-12 11:12:55 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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ecc19af2ba
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Remove GPU from configure
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2023-08-31 17:31:27 +02:00 |
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a14d8abd52
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Example in C
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2023-08-31 12:05:37 +02:00 |
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5d1373a2fb
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Version 0.4.1
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2023-08-29 11:26:16 +02:00 |
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bbf596bb4c
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Fix AO bug in HPC
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2023-08-24 10:14:37 +02:00 |
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803f914fb3
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Initialize ao_vgl to zero
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2023-08-24 09:59:57 +02:00 |
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1f3a08fa30
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Avoid FPE in Jastrow GL
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2023-08-23 14:32:33 +02:00 |
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2a38543ba0
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Avoid FPE in Jastrow
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2023-08-23 13:58:51 +02:00 |
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