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c04ce987d2
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Introduced qmckl_compute_forces_jastrow_single_een_hpc
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2025-02-19 15:43:43 +01:00 |
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Emiel Slootman
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ea28f4cadd
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try with quad
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2025-02-17 09:56:27 +01:00 |
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Emiel Slootman
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2f40ab7438
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fix
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2025-02-12 15:24:56 +01:00 |
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Emiel Slootman
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ca2be82107
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...
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2025-02-12 14:49:55 +01:00 |
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Emiel Slootman
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cfc2b16db5
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opt
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2025-02-12 13:02:58 +01:00 |
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Emiel Slootman
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040b7a3fe9
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optimizations
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2025-02-10 16:43:38 +01:00 |
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Emiel Slootman
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cf8eb9ffea
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Merge branch 'master' of https://github.com/EmielSlootman/qmckl
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2025-02-07 09:30:20 +01:00 |
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Emiel Slootman
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88e4a6b48c
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memory
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2025-02-07 09:30:09 +01:00 |
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2ec57f996a
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Try to solve qmckl_malloc
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2025-02-05 18:25:52 +01:00 |
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Emiel Slootman
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45efa5cb5e
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working for multiple walkers
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2025-02-05 17:18:00 +01:00 |
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Emiel Slootman
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51e41b2b3c
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optimizations
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2025-02-05 12:44:32 +01:00 |
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Emiel Slootman
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7b3a8fd558
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small things
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2025-02-03 16:00:01 +01:00 |
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Emiel Slootman
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4b9e316253
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fixes
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2025-01-27 09:22:10 +01:00 |
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Emiel Slootman
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eef7fde6da
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all working
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2025-01-24 16:57:47 +01:00 |
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Emiel Slootman
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e269729c47
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working mo gradient forces
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2025-01-23 13:08:05 +01:00 |
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Emiel Slootman
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494c402cb4
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3-body doc
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2025-01-13 16:44:53 +01:00 |
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Emiel Slootman
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4c50aec603
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starting documentation
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2025-01-13 13:41:06 +01:00 |
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Emiel Slootman
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bb7342a52e
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mo value force working
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2025-01-06 15:25:47 +01:00 |
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251e437f26
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-26 11:08:13 +01:00 |
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Emiel Slootman
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538a929632
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some conflicts later...
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2024-12-23 23:57:27 +01:00 |
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4cd0ac754a
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Merge branch 'orig'
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2024-12-20 15:06:00 +01:00 |
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641b8ea311
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Fixed coord
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2024-12-20 15:05:48 +01:00 |
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80f7044a42
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Fixed tests
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2024-12-20 15:05:17 +01:00 |
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ac5d5535e6
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Fixed some tests in Jastrow-single
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2024-12-20 14:44:38 +01:00 |
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12de50d2cf
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Merge branch 'orig'
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2024-12-20 13:58:37 +01:00 |
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8a8072878a
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All-electron Jastrow fixed
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2024-12-20 13:54:46 +01:00 |
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63d831ae04
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Fixed elec_coord bugs
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2024-12-20 13:25:40 +01:00 |
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Emiel Slootman
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467411c230
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optimizations
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2024-12-18 00:32:21 +01:00 |
|
Emiel Slootman
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5270ee4f58
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bug and expanded tests
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2024-12-17 22:54:33 +01:00 |
|
Emiel Slootman
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4964221bad
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tests and fixes
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2024-12-14 23:10:00 +01:00 |
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abb486f4ba
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Modified for multiple walkers
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2024-12-14 22:39:18 +01:00 |
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0f041bd42b
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Fixing single-e for multiple walkers
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2024-12-14 22:31:22 +01:00 |
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e465c2c554
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-14 22:03:13 +01:00 |
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063de427be
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Merge with origin
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2024-12-14 22:03:02 +01:00 |
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Emiel Slootman
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145d537c66
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add accept move
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2024-12-14 16:55:18 +01:00 |
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4eb06e1a2e
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Merge with master
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2024-12-14 16:53:24 +01:00 |
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63bdd4072b
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Merge branch 'master' of github.com:EmielSlootman/qmckl
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2024-12-14 16:51:50 +01:00 |
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e009322467
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Threshold in tests
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2024-12-14 16:45:53 +01:00 |
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a269d11264
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Minor changes
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2024-12-14 16:31:28 +01:00 |
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d3ac2a01e5
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Fixing HPC version of jast grad only
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2024-12-14 15:33:34 +01:00 |
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26f913518a
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Context is value
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2024-12-14 15:23:05 +01:00 |
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6ad40e0cf2
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Fixed HPC
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2024-12-14 14:50:20 +01:00 |
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Emiel Slootman
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96306ff7b8
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fix bug in ee single
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2024-12-14 13:09:48 +01:00 |
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bae64e75ab
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Introduced gradient only
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2024-12-14 11:51:46 +01:00 |
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d04e08c097
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Simplify Fortran
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2024-12-14 11:29:34 +01:00 |
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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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