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11f89e1d37
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Disable doc in CI
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2024-12-13 17:59:25 +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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7c99f199de
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Reorder sections in Jastrow file
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2024-12-13 14:42:17 +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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Emiel Slootman
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95c0da0d41
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-12 11:31:30 +01:00 |
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Emiel Slootman
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7a74b657cf
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working version
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2024-12-12 11:31:21 +01:00 |
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592cb52ba0
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Broken
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2024-12-12 11:17:45 +01:00 |
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Emiel Slootman
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6bae3ed8f9
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fix
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2024-12-12 10:29:09 +01:00 |
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Emiel Slootman
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0ee0040393
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cleanup 2
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2024-12-12 10:25:34 +01:00 |
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77c4eb9702
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Debug flags OK
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2024-12-12 10:23:58 +01:00 |
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Emiel Slootman
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a5559fc3ba
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clean up
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2024-12-12 10:23:02 +01:00 |
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Emiel Slootman
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563a9e1c12
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-12 10:08:38 +01:00 |
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Emiel Slootman
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6a26f3ba6c
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working jastrow forces
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2024-12-12 10:06:54 +01:00 |
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099757ccd5
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Removing strnlen
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2024-12-12 09:57:01 +01:00 |
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b83596136b
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Fixing n2.h
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2024-12-12 09:56:47 +01:00 |
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12aecfb968
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Removed duplicate file
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2024-12-12 00:44:37 +01:00 |
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01bc82c3c6
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-12 00:44:06 +01:00 |
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3796229c70
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Updated makefile
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2024-12-12 00:43:57 +01:00 |
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0b102e5c6d
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Merge branch 'master' into master
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2024-12-12 00:35:48 +01:00 |
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efc73f838d
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SImplified Fortran in Jastrow
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2024-12-12 00:21:56 +01:00 |
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d45241badb
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Gradient only in all-e Jastrow
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2024-12-11 23:45:30 +01:00 |
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fde224580d
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Optimized delta_p_gl
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2024-12-11 18:11:01 +01:00 |
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9e03e49beb
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Fixed missing providers
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2024-12-11 16:43:07 +01:00 |
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be1da3c402
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Reduced memory
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2024-12-11 16:08:13 +01:00 |
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5042df1b11
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Fixed qmckl_compute_single_ee_distance
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2024-12-11 15:49:00 +01:00 |
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6aa745ed38
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Fixed tests
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2024-12-11 15:38:16 +01:00 |
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9c59d9f0cb
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-11 14:46:52 +01:00 |
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a1e011fb97
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Reduce memory
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2024-12-11 14:43:48 +01:00 |
|
Emiel Slootman
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373e3a71b9
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-11 14:17:54 +01:00 |
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Emiel Slootman
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6a33fbe901
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2-body force done
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2024-12-11 14:17:33 +01:00 |
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1264a00c7f
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Cleaning
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2024-12-11 13:05:28 +01:00 |
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9970e68098
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FInite diff OK
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2024-12-11 12:51:09 +01:00 |
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Emiel Slootman
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72e94ea8d6
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merge conflict
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2024-12-11 11:29:57 +01:00 |
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Emiel Slootman
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e8238313a7
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force of deriv 2-body
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2024-12-11 11:25:30 +01:00 |
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b8fb9ac515
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General finite diff function
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2024-12-11 11:24:54 +01:00 |
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Emiel Slootman
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9007e9d3d0
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fix
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2024-12-11 09:39:46 +01:00 |
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Emiel Slootman
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482bd7536e
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2024-12-11 09:37:28 +01:00 |
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