TREX/qmckl
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761 Commits 16 Branches 9 Tags 96 MiB
05cfd10cc4
Commit Graph

425 Commits

Author SHA1 Message Date
Gianfranco Abrusci
05cfd10cc4 completed qmckl_compute_factor_en 2022-02-16 14:14:05 +01:00
Gianfranco Abrusci
85e0a6e8e0 Merge branch 'master' into jastrow_c 2022-02-14 12:30:02 +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
Anthony Scemama
bac6bf9cb8 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-11 16:07:37 +01:00
Anthony Scemama
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
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
v1j4y
88e2f62d7f Fixed ee_distance_rescaled index order. 2022-02-11 15:36:08 +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
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
Anthony Scemama
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
Anthony Scemama
e9f79c144a Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-09 14:37:45 +01:00
Anthony Scemama
484c0a7d5c Documentation of Jastrow 2022-02-09 14:37:38 +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
v1j4y
b8b2997382 Fixed indexing of ee_distance_rescaled. 2022-02-04 17:13:15 +01:00
Gianfranco Abrusci
3a727b7688 c version of compute_asymp_jasb 2022-02-03 18:53:04 +01:00
Gianfranco Abrusci
41960751bf updated gian_helpers to trex master 2022-02-03 18:44:08 +01:00
Gianfranco Abrusci
81d55b4189 ee_distance_rescaled fixed;assert fails due to number mismatch 2022-02-03 18:27:33 +01:00
Gianfranco Abrusci
b0bfb3157c translation completed; error at accessing ee_distance_rescaled 2022-02-03 17:10:31 +01:00
Gianfranco Abrusci
1f31183be4 init compute_factor_ee 2022-02-03 12:11:33 +01:00
Gianfranco Abrusci
6a0c54f48c fixed seg fault: incremented wrong counter 2022-02-03 11:40:54 +01:00
Gianfranco Abrusci
67f80532f9 still failing 2022-02-02 18:21:40 +01:00
Gianfranco Abrusci
f6f346d511 seg fault at qmckl_compute_asymp_jasb 2022-02-02 16:37:26 +01:00
Anthony Scemama
3488455110 Work on Jastrow 2022-01-31 16:47:28 +01:00
v1j4y
158c2afb41 Fixed edits. 2022-01-27 16:38:28 +01:00
v1j4y
e8a7b1a3f6 compute_asymp_jasb started. 2022-01-27 16:35:39 +01:00
Anthony Scemama
0c9a50a681 Introduced points in electron 2022-01-26 17:07:59 +01:00
Anthony Scemama
4b36005ca0 Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
vijay
61e09a7870
Jastrow implementation via dgemm (#57) 
* Added chameleon support.

* Started work on tmp_c.

* Added initial implementation of dtmp_c.

* Jastrow een and een_deriv_e can now use tmp_c and dtmp_c.

* Correct indexing. Still testing.

* Fixed a bug in call to provide_dtmp_c.

* Added test for tmp_c.

* Using dtmp_c for een_deriv_e. All tests pass.

* Added final test for dtmp_c. All tests passing. Ready for merge.
 2022-01-21 08:52:02 +01:00
Anthony Scemama
18f9f96bcc Added vector/matrix/tensor types in blas 2022-01-20 12:09:08 +01:00
Anthony Scemama
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00