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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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592cb52ba0
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Broken
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2024-12-12 11:17:45 +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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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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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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Emiel Slootman
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0ee92ca5aa
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added more tests
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2024-12-10 09:46:21 +01:00 |
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Emiel Slootman
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c0f4d095d3
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progress
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2024-12-09 22:43:03 +01:00 |
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Emiel Slootman
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fc869ab16a
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latest
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2024-12-09 19:44:11 +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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Emiel Slootman
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769ad3a9f9
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update docs
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2024-12-05 15:32:50 +01:00 |
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Emiel Slootman
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b52ba449cd
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working 2 body gl
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2024-12-05 15:19:48 +01:00 |
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Emiel Slootman
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2abe007fff
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first commit
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2024-11-18 16:11:28 +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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