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a10f724573
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Added test for factor_en_gl
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2024-12-12 17:27:10 +01:00 |
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8acdd4ed7a
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Test for ee_distance_rescaled_gl
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2024-12-12 17:06:15 +01:00 |
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f6cd30679a
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Fix test file too large
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2024-12-09 15:45:33 +01:00 |
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a5d7354a0f
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Fix python requirements
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2024-11-04 17:13:55 +01:00 |
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77658be6b1
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Fix CI
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2024-11-04 17:10:26 +01:00 |
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2306b4baf2
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Fix CI
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2024-11-04 17:06:11 +01:00 |
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1b8a5ade87
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Fix GitHub actions
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2024-11-04 16:49:09 +01:00 |
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2820978da6
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Fixed bug in Jastrow
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2024-11-04 16:44:28 +01:00 |
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4638b40724
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Fix cusp
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2024-07-11 13:53:10 +02:00 |
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96eea27713
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Fixed bug in cusp
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2024-07-11 10:54:21 +02:00 |
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9553059bbe
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Fix wrong gradient at nodes of AOs
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2024-05-08 13:56:32 +02:00 |
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8c5ec872ed
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CHange version
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2024-04-10 16:38:10 +02:00 |
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5ee297a1c9
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Removed scorecards
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2024-03-29 09:27:40 +01:00 |
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5040ce1087
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Removed redundant iso_c_binding
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2024-02-26 09:23:23 +01:00 |
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fd9ce7ed5e
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Deactivated hpc versions woodburry
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2024-02-24 01:18:06 +02:00 |
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574cde88e5
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Removed redundant iso_c_binding
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2024-02-24 00:58:11 +02:00 |
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e0abd84059
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Fix Cray fortran errors
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2024-02-23 16:37:31 +01:00 |
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b2395ece87
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Ordering problem in Fortran interface fixed
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2024-02-23 16:15:56 +01:00 |
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f745899f3a
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Replaced iso_c_binding by qmckl_constants
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2024-02-23 12:06:13 +01:00 |
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83dea2b773
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Fix warnings with Cray ftn
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2024-02-23 11:56:28 +01:00 |
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21f40b3a13
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Fixed gradient of Jastrow in HPC version
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2024-02-21 16:33:49 +01:00 |
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e07b8bfa55
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Avoid memset in Jastrow
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2024-02-20 23:59:28 +01:00 |
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41615ba14b
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Avoid memset in Jastrow
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2024-02-20 23:38:34 +01:00 |
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2f0ca9f674
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Improved Jastrow
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2024-02-14 11:26:10 +01:00 |
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be2a7199c2
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simd
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2024-02-14 11:11:50 +01:00 |
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2228ab23c5
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Vectorization
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2024-02-14 10:59:31 +01:00 |
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48b80f68f1
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HPC implementation in Jastrow
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2024-02-14 09:31:06 +01:00 |
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24e3f8dd11
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OpenMP in Fortran function
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2024-02-13 17:21:53 +01:00 |
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949cfb6f82
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Accelerated Jastrow (OpenMP)
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2024-02-13 17:07:59 +01:00 |
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6ce1d2cbb9
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2024-02-07 17:06:32 +01:00 |
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6caf3521a4
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commented loops
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2024-02-07 17:06:27 +01:00 |
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c6ea9c13a4
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Removed ivdep
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2024-02-07 17:04:18 +01:00 |
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e20be734cc
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2024-02-07 14:58:05 +01:00 |
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023c9cda85
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Moved ivdep
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2024-02-07 14:57:24 +01:00 |
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f08ed5da6d
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Fixing memset
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2024-02-06 22:39:52 +01:00 |
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3a73e5722b
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2024-02-06 22:27:27 +01:00 |
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a0e1843963
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Fix memset
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2024-02-06 22:27:17 +01:00 |
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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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ffbeb97df4
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Improve BLAS detection for ARM
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2024-01-30 11:24:17 +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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098b6deec3
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2024-01-11 14:33:48 +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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7e1dad0e4e
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Update README.md
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2024-01-09 08:19:36 +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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