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dfa09dfe66
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Updated tests
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2024-12-14 02:14:32 +01:00 |
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1e49a62fb3
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Fixed -ftz
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2024-12-14 02:12:57 +01:00 |
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65ec189c42
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Fixed make distcheck
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2024-12-14 02:08:32 +01:00 |
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0ff83a333f
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Disable doc in CI
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2024-12-14 02:08:00 +01:00 |
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05b5c2aaf2
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Merge branch 'test_merge'
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2024-12-14 01:33:21 +01:00 |
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42ca1c05e5
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Merge branch 'master' of github.com:EmielSlootman/qmckl into test_merge
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2024-12-14 01:32:55 +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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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 |
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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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Emiel Slootman
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2ca83584b4
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start with forces
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2024-12-11 09:37:10 +01:00 |
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53c636f8c7
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Reduced memory
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2024-12-10 19:59:13 +01:00 |
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3e6b5fd378
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Optimized delta_p
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2024-12-10 19:54:40 +01:00 |
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1867c186ce
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Optimized delta_p
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2024-12-10 19:50:47 +01:00 |
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ebbc31eafa
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Optimizing een value
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2024-12-10 18:22:34 +01:00 |
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cc8fb8efa0
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-10 17:38:57 +01:00 |
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e3ecd049cb
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Cleaning
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2024-12-10 17:38:53 +01:00 |
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c91c6cff7f
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Fix chbrclf.h
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2024-12-10 17:38:45 +01:00 |
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Emiel Slootman
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1011c8c8bc
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all tests passing
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2024-12-10 16:21:02 +01:00 |
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Emiel Slootman
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f20921269a
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working 3 body!
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2024-12-10 16:03:42 +01:00 |
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