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8086c2078e
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Fixed HPC function
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2024-12-14 00:33:18 +01:00 |
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243e937356
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Fixed memset
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2024-12-13 18:07:21 +01:00 |
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b20373b02d
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Lower tolerance doc vs hpc
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2024-12-13 17:55:35 +01:00 |
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2402b064b2
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Fixed HPC Jastrow
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2024-12-13 17:46:06 +01:00 |
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fb86c01008
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Debugging CI
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2024-12-13 16:44:02 +01:00 |
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7ea3123ebe
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Flush
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2024-12-13 16:41:51 +01:00 |
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f72973b32f
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Debugging CI
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2024-12-13 16:08:03 +01:00 |
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73a1603138
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Debugging CI
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2024-12-13 15:18:45 +01:00 |
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29877ee1e5
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Debugging CI
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2024-12-13 15:09:34 +01:00 |
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5ae5e187c4
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Minor changes
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2024-12-13 14:41:51 +01:00 |
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53c7bc7e9a
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Fixed een_gl
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2024-12-13 14:36:51 +01:00 |
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85e1261916
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pragmas
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2024-12-13 03:10:10 +01:00 |
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71de52c39f
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Introduced many tests in Jastrow
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2024-12-13 03:00:01 +01:00 |
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edf40dc6ff
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Introduced many tests
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2024-12-13 01:13:54 +01:00 |
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d76fb10f61
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Cleaning Jastrow functions
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2024-12-12 18:10:00 +01:00 |
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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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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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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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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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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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