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78a05b15f8
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Small fix in Makefile
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2022-02-18 01:54:41 +01:00 |
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73399e24ec
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Fix fortran strings in trexio interface
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2022-02-18 01:24:37 +01:00 |
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2ffcf25492
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Out of source build
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2022-02-17 23:40:44 +01:00 |
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c93e7828c5
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Added qmckl_context_touch for benchmarking
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2022-02-17 22:29:53 +01:00 |
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45e7eab963
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Fixing MacOS CI
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2022-02-17 16:08:22 +01:00 |
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39bc0fb2e8
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Fixing MacOS CI
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2022-02-17 15:49:41 +01:00 |
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22e281560e
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Accelerate AOs in HPC
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2022-02-17 15:37:57 +01:00 |
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41c0effa10
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Accelerated AOs in HPC
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2022-02-17 12:36:16 +01:00 |
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7fe73e0104
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Fix bug in fast AOs
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2022-02-17 01:36:45 +01:00 |
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cc4d0f62f8
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Fix CI build
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2022-02-16 19:49:05 +01:00 |
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733d941c30
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Optimized polynomials
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2022-02-16 19:40:14 +01:00 |
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Gianfranco Abrusci
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bb2e8384e8
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fix reorder of nex function
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2022-02-16 18:13:57 +01:00 |
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Gianfranco Abrusci
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bf8cec7f3c
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reordered index in ee_distance_rescaled that makes sense
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2022-02-16 18:09:02 +01:00 |
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e90e9a531c
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Added HPC version of polynomials
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2022-02-16 15:14:41 +01:00 |
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Gianfranco Abrusci
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05cfd10cc4
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completed qmckl_compute_factor_en
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2022-02-16 14:14:05 +01:00 |
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7ab099f4f5
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Prepare polynomials for HPC
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2022-02-16 01:12:42 +01:00 |
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1c681d4d7e
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Rewrote AOs HPC in C
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2022-02-16 00:21:37 +01:00 |
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d83dad53cf
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OpenMP in HPC version
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2022-02-15 16:42:47 +01:00 |
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ce9909a6f7
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-02-15 11:10:49 +01:00 |
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c8a452dc55
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Added --with-icc and --with-ifort to configure
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2022-02-15 11:10:07 +01:00 |
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685b7201fc
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Accelerated AOs
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2022-02-15 00:44:47 +01:00 |
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Gianfranco Abrusci
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85e0a6e8e0
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Merge branch 'master' into jastrow_c
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2022-02-14 12:30:02 +01:00 |
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2cb8c7b63f
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Merge pull request #62 from v1j4y/reorder_indices_jastrow
Reorder indices in tensors for Jastrow.
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2022-02-14 10:29:11 +01:00 |
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v1j4y
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8ed7a8b672
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Added dim to factor_een and factor_een_deriv_e.
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2022-02-11 17:35:07 +01:00 |
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v1j4y
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e2a678cc5c
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Cleaned tmp_c and dtmp_c.
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2022-02-11 17:31:17 +01:00 |
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v1j4y
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2f05df5109
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Fixed een_rescaled_n_deriv_e.
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2022-02-11 17:30:15 +01:00 |
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v1j4y
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367d0ff108
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Fixed een_rescaled_n.
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2022-02-11 17:19:36 +01:00 |
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v1j4y
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cf005084f1
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Fixed een_rescaled_e_deriv_d.
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2022-02-11 17:06:17 +01:00 |
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v1j4y
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a7ec3585a7
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reorder indices for een_rescaled_e.
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2022-02-11 16:19:31 +01:00 |
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vijay
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6e4b7f6722
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Merge branch 'master' into reorder_indices_jastrow
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2022-02-11 16:13:44 +01:00 |
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bac6bf9cb8
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-02-11 16:07:37 +01:00 |
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dcb392c0af
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Swap indices 1..5 with points in AOs/MOs
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2022-02-11 16:07:25 +01:00 |
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v1j4y
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2c7a1eb2c6
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Fix factor_en_deriv_e.
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2022-02-11 16:06:19 +01:00 |
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vijay
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82c5f54573
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Merge branch 'master' into reorder_indices_jastrow
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2022-02-11 15:58:56 +01:00 |
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vijay
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2cc5ebfff9
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Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
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2022-02-11 15:58:37 +01:00 |
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v1j4y
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1bb1e1f7d3
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Fix bug in calculation of en_distance_rescaled_deriv_e.
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2022-02-11 15:50:58 +01:00 |
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v1j4y
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f22e2b1d72
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Working on factor_en.
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2022-02-11 15:45:16 +01:00 |
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v1j4y
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19ad64a80b
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Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow
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2022-02-11 15:38:15 +01:00 |
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v1j4y
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3348781cc2
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Fixed ee_distances_rescaled_deriv_e.
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2022-02-11 15:37:55 +01:00 |
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vijay
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fdf25fd6fa
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Merge branch 'master' into reorder_indices_jastrow
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2022-02-11 15:37:27 +01:00 |
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vijay
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2a8eee2fa1
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Merge pull request #63 from v1j4y/fix_local_energy_icc_issue
Fix test for drift.
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2022-02-11 15:37:14 +01:00 |
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v1j4y
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88e2f62d7f
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Fixed ee_distance_rescaled index order.
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2022-02-11 15:36:08 +01:00 |
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vijay
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781ccfa9ca
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Merge branch 'master' into fix_local_energy_icc_issue
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2022-02-11 15:29:33 +01:00 |
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v1j4y
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71b0bbfaff
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Fix test for drift.
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2022-02-11 15:28:11 +01:00 |
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v1j4y
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da3c8c7cf9
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Working on ee_distance_deriv_e.
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2022-02-11 15:27:18 +01:00 |
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v1j4y
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fa535bdcd1
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Added size to factor_ee.
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2022-02-11 15:17:57 +01:00 |
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vijay
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51ee6e58c0
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Merge branch 'master' into reorder_indices_jastrow
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2022-02-11 15:09:27 +01:00 |
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v1j4y
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757d81324a
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Added size in setters.
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2022-02-11 15:09:18 +01:00 |
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vijay
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354e06c379
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Merge pull request #61 from v1j4y/fix_local_energy_icc_issue
Fixes issue with ICC closes #60
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2022-02-11 15:03:27 +01:00 |
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v1j4y
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8ebcb63610
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Bug Fix for icc. Fixes #60.
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2022-02-11 14:50:42 +01:00 |
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