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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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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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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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
v1.0.0
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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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