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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-30 00:44:52 +02:00
Commit Graph

827 Commits

Author SHA1 Message Date
733d941c30 Optimized polynomials 2022-02-16 19:40:14 +01:00
Gianfranco Abrusci
bb2e8384e8 fix reorder of nex function 2022-02-16 18:13:57 +01:00
Gianfranco Abrusci
bf8cec7f3c reordered index in ee_distance_rescaled that makes sense 2022-02-16 18:09:02 +01:00
e90e9a531c Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
Gianfranco Abrusci
05cfd10cc4 completed qmckl_compute_factor_en 2022-02-16 14:14:05 +01:00
7ab099f4f5 Prepare polynomials for HPC 2022-02-16 01:12:42 +01:00
1c681d4d7e Rewrote AOs HPC in C 2022-02-16 00:21:37 +01:00
d83dad53cf OpenMP in HPC version 2022-02-15 16:42:47 +01:00
ce9909a6f7 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-15 11:10:49 +01:00
c8a452dc55 Added --with-icc and --with-ifort to configure 2022-02-15 11:10:07 +01:00
685b7201fc Accelerated AOs 2022-02-15 00:44:47 +01:00
Gianfranco Abrusci
85e0a6e8e0 Merge branch 'master' into jastrow_c 2022-02-14 12:30:02 +01:00
2cb8c7b63f
Merge pull request #62 from v1j4y/reorder_indices_jastrow
Reorder indices in tensors for Jastrow.
2022-02-14 10:29:11 +01:00
v1j4y
8ed7a8b672 Added dim to factor_een and factor_een_deriv_e. 2022-02-11 17:35:07 +01:00
v1j4y
e2a678cc5c Cleaned tmp_c and dtmp_c. 2022-02-11 17:31:17 +01:00
v1j4y
2f05df5109 Fixed een_rescaled_n_deriv_e. 2022-02-11 17:30:15 +01:00
v1j4y
367d0ff108 Fixed een_rescaled_n. 2022-02-11 17:19:36 +01:00
v1j4y
cf005084f1 Fixed een_rescaled_e_deriv_d. 2022-02-11 17:06:17 +01:00
v1j4y
a7ec3585a7 reorder indices for een_rescaled_e. 2022-02-11 16:19:31 +01:00
vijay
6e4b7f6722
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 16:13:44 +01:00
bac6bf9cb8 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-11 16:07:37 +01:00
dcb392c0af Swap indices 1..5 with points in AOs/MOs 2022-02-11 16:07:25 +01:00
v1j4y
2c7a1eb2c6 Fix factor_en_deriv_e. 2022-02-11 16:06:19 +01:00
vijay
82c5f54573
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:58:56 +01:00
vijay
2cc5ebfff9
Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
2022-02-11 15:58:37 +01:00
v1j4y
1bb1e1f7d3 Fix bug in calculation of en_distance_rescaled_deriv_e. 2022-02-11 15:50:58 +01:00
v1j4y
f22e2b1d72 Working on factor_en. 2022-02-11 15:45:16 +01:00
v1j4y
19ad64a80b Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow 2022-02-11 15:38:15 +01:00
v1j4y
3348781cc2 Fixed ee_distances_rescaled_deriv_e. 2022-02-11 15:37:55 +01:00
vijay
fdf25fd6fa
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:37:27 +01:00
vijay
2a8eee2fa1
Merge pull request #63 from v1j4y/fix_local_energy_icc_issue
Fix test for drift.
2022-02-11 15:37:14 +01:00
v1j4y
88e2f62d7f Fixed ee_distance_rescaled index order. 2022-02-11 15:36:08 +01:00
vijay
781ccfa9ca
Merge branch 'master' into fix_local_energy_icc_issue 2022-02-11 15:29:33 +01:00
v1j4y
71b0bbfaff Fix test for drift. 2022-02-11 15:28:11 +01:00
v1j4y
da3c8c7cf9 Working on ee_distance_deriv_e. 2022-02-11 15:27:18 +01:00
v1j4y
fa535bdcd1 Added size to factor_ee. 2022-02-11 15:17:57 +01:00
vijay
51ee6e58c0
Merge branch 'master' into reorder_indices_jastrow 2022-02-11 15:09:27 +01:00
v1j4y
757d81324a Added size in setters. 2022-02-11 15:09:18 +01:00
vijay
354e06c379
Merge pull request #61 from v1j4y/fix_local_energy_icc_issue
Fixes issue with ICC closes #60
2022-02-11 15:03:27 +01:00
v1j4y
8ebcb63610 Bug Fix for icc. Fixes #60. 2022-02-11 14:50:42 +01:00
v1j4y
04624171f0 Added size dimensions to aord, cord, and bord. 2022-02-11 14:45:20 +01:00
Gianfranco Abrusci
cfea5550e9 Merge branch 'master' into jastrow_c 2022-02-10 14:25:16 +01:00
fac03ea53b Accelerate AOs 2022-02-10 00:00:08 +01:00
Gianfranco Abrusci
c3889340eb Merge branch 'master' into jastrow_c 2022-02-09 17:45:37 +01:00
e9f79c144a Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-09 14:37:45 +01:00
484c0a7d5c Documentation of Jastrow 2022-02-09 14:37:38 +01:00
Gianfranco Abrusci
0d68651d78 Merge branch 'master' into gian_helpers 2022-02-07 13:54:42 +01:00
Gianfranco Abrusci
2332007a7c fixed qmckl_compute_factor_ee 2022-02-07 13:53:50 +01:00
Gianfranco Abrusci
794ee5fe8c remove generate interface 2022-02-07 12:17:44 +01:00
Gianfranco Abrusci
12a7a66a62
Merge pull request #3 from v1j4y/gian_helpers_index_correction
Gian helpers index correction
2022-02-04 17:21:27 +01:00