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1a5b76157b
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Updated documentation
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2022-02-24 19:06:19 +01:00 |
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d919c53c42
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Fix bug in HPC AOs
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2022-02-19 19:24:18 +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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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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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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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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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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685b7201fc
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Accelerated AOs
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2022-02-15 00:44:47 +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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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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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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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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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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fac03ea53b
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Accelerate AOs
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2022-02-10 00:00:08 +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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3a727b7688
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c version of compute_asymp_jasb
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2022-02-03 18:53:04 +01:00 |
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Gianfranco Abrusci
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6a0c54f48c
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fixed seg fault: incremented wrong counter
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2022-02-03 11:40:54 +01:00 |
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Gianfranco Abrusci
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67f80532f9
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still failing
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2022-02-02 18:21:40 +01:00 |
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Gianfranco Abrusci
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f6f346d511
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seg fault at qmckl_compute_asymp_jasb
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2022-02-02 16:37:26 +01:00 |
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3488455110
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Work on Jastrow
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2022-01-31 16:47:28 +01:00 |
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v1j4y
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158c2afb41
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Fixed edits.
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2022-01-27 16:38:28 +01:00 |
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v1j4y
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e8a7b1a3f6
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compute_asymp_jasb started.
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2022-01-27 16:35:39 +01:00 |
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0c9a50a681
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Introduced points in electron
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2022-01-26 17:07:59 +01:00 |
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4b36005ca0
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Added vectors and matrices in nucleus
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2022-01-23 19:07:27 +01:00 |
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