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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v1j4y
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04624171f0
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Added size dimensions to aord, cord, and bord.
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2022-02-11 14:45:20 +01:00 |
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Gianfranco Abrusci
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cfea5550e9
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Merge branch 'master' into jastrow_c
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2022-02-10 14:25:16 +01:00 |
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fac03ea53b
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Accelerate AOs
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2022-02-10 00:00:08 +01:00 |
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Gianfranco Abrusci
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c3889340eb
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Merge branch 'master' into jastrow_c
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2022-02-09 17:45:37 +01:00 |
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e9f79c144a
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2022-02-09 14:37:45 +01:00 |
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484c0a7d5c
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Documentation of Jastrow
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2022-02-09 14:37:38 +01:00 |
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Gianfranco Abrusci
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0d68651d78
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Merge branch 'master' into gian_helpers
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2022-02-07 13:54:42 +01:00 |
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Gianfranco Abrusci
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2332007a7c
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fixed qmckl_compute_factor_ee
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2022-02-07 13:53:50 +01:00 |
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Gianfranco Abrusci
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794ee5fe8c
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remove generate interface
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2022-02-07 12:17:44 +01:00 |
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Gianfranco Abrusci
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12a7a66a62
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Merge pull request #3 from v1j4y/gian_helpers_index_correction
Gian helpers index correction
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2022-02-04 17:21:27 +01:00 |
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v1j4y
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b8b2997382
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Fixed indexing of ee_distance_rescaled.
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2022-02-04 17:13:15 +01:00 |
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