TREX/qmckl
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1,154 Commits 16 Branches 9 Tags 89 MiB
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205 Commits

Author SHA1 Message Date
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
v1j4y
757d81324a Added size in setters. 2022-02-11 15:09:18 +01:00
v1j4y
04624171f0 Added size dimensions to aord, cord, and bord. 2022-02-11 14:45:20 +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
91946f3ec4 Added size_max to elec_coord 2022-01-17 16:09:41 +01:00
Anthony Scemama
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
Anthony Scemama
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
v1j4y
8463793114 Fixed bug in factor_een_e_deriv_e. Now everything checks out. 2021-09-27 11:27:49 +02:00
v1j4y
d19fa51ded Fixed bugs. Now gives the correct J_{een}. 2021-09-27 10:58:20 +02:00
v1j4y
3474987940 deactivate factor_een test atm. 2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8 Fixed sub in een_rescaled_e. 2021-09-22 15:47:39 +02:00
v1j4y
e4beaff674 Test added for een_rescale_n_deriv_e. 2021-09-22 12:20:39 +02:00
v1j4y
06c02101e4 Test added for een_rescale_e_deriv_e. 2021-09-22 11:42:45 +02:00
v1j4y
3fcccef686 Checking the build. 2021-09-21 12:43:23 +02:00
v1j4y
54e1b2af31 Working on remaining tests. 2021-09-21 12:05:03 +02:00
v1j4y
99cf1cfca0 Cleaned some tests. 2021-09-21 11:52:46 +02:00
Anthony Scemama
e8a5103c92 Changed order of indices in AOs 2021-07-08 19:25:15 +02:00
vijay gopal chilkuri
af978e1b03 Everything good. Ready for merge. #22 2021-07-08 12:22:28 +05:30
vijay gopal chilkuri
45bc54d0f9 Reinstated tests for een_rescaled_n. #22 2021-07-08 12:11:26 +05:30
vijay gopal chilkuri
bcba93ee7e Reinstated tests for een_rescaled_e. #22 2021-07-08 12:09:22 +05:30
vijay gopal chilkuri
c8aef0d9ac Reinstated tests for factor_en_deriv_e. #22 2021-07-08 12:07:13 +05:30
vijay gopal chilkuri
2cd5a31cba Fixed bug in type_nucl_vector dim. #22 2021-07-08 12:03:42 +05:30
vijay gopal chilkuri
672f0e771c Fixed bug in factor_en. #22 2021-07-08 11:58:46 +05:30
vijay gopal chilkuri
be341f3afd Reinstated tests for factor_en. #22 2021-07-08 11:53:13 +05:30
vijay gopal chilkuri
0575638e5b Reinstate tests for factor_ee_deriv_e. #22 2021-07-08 11:49:52 +05:30
vijay gopal chilkuri
0342449621 Reinstate tests for factor_ee. #22 2021-07-08 11:41:32 +05:30
vijay gopal chilkuri
371b943aac Fixed some bugs in aord_vector dims. #22 2021-07-08 11:36:47 +05:30
vijay gopal chilkuri
dcff0cf4b4 Fixed bug in bord_vector dimension. #22 2021-07-08 11:30:07 +05:30
vijay gopal chilkuri
1821089880 Testing IX. #22 2021-07-08 11:10:10 +05:30
vijay gopal chilkuri
c838dabe3c Fix for type_nucl_vector. #22 2021-07-08 10:59:24 +05:30
vijay gopal chilkuri
b1d63752fb Fixed some warnings. #22 2021-07-08 10:40:24 +05:30
vijay gopal chilkuri
751d918147 Fixed size_t to int64_t. #22 2021-07-08 10:28:15 +05:30
vijay gopal chilkuri
0383b29b88 Testing - VIII. #22 2021-07-07 22:09:08 +05:30
vijay gopal chilkuri
a09c29eb64 Testing - VII. #22 2021-07-07 22:02:27 +05:30
vijay gopal chilkuri
0391efe5b8 Testing - VI. #22 2021-07-07 21:04:33 +05:30
vijay gopal chilkuri
c4b60c25f6 Testing - V. #22 2021-07-07 20:55:46 +05:30
vijay gopal chilkuri
e821fab575 Testing - IV. #22 2021-07-07 20:53:10 +05:30
vijay gopal chilkuri
49a3b3d414 Testing - III. #22 2021-07-07 20:48:49 +05:30
vijay gopal chilkuri
478ce7cc38 Testing - II. #22 2021-07-07 20:45:55 +05:30
vijay gopal chilkuri
22c8f01bab Testing. #22 2021-07-07 20:41:25 +05:30
vijay gopal chilkuri
dce0d9373e Part 1 test. #22 2021-07-07 20:30:19 +05:30
vijay gopal chilkuri
acf2dc217e Checking tests. #22 2021-07-07 20:22:51 +05:30
vijay gopal chilkuri
1fb5615035 Commented some tests. #22 2021-07-07 20:17:45 +05:30
vijay gopal chilkuri
21937c1e36 Activated all tests. #22 2021-07-07 19:56:58 +05:30
vijay gopal chilkuri
9d46ed28c5 Activated tests 1. #22 2021-07-07 19:46:18 +05:30
vijay gopal chilkuri
48436607d6 Activated header. #22 2021-07-07 19:42:07 +05:30
vijay gopal chilkuri
852e12ce91 Fixed names of argument lists. #22 2021-07-07 19:37:58 +05:30
vijay gopal chilkuri
56eae6d0ea Fix for kind in call to iand. #22 2021-07-07 19:22:15 +05:30
vijay gopal chilkuri
b4c7a8b0ac Removed jastrow tests for debugging github ci. #22 2021-07-07 19:18:11 +05:30
vijay gopal chilkuri
1b74243155 Done with factor_een_deriv_e. Needs testing. #22 2021-07-07 18:08:56 +05:30
vijay gopal chilkuri
9b697278d7 Added derivatives of rescale_een_e and rescale_een_n. #22 2021-07-07 17:49:03 +05:30
vijay gopal chilkuri
55ac5b3787 Added factor_een. #22 2021-07-07 14:06:18 +05:30
vijay gopal chilkuri
e0a291d4a7 Finalizing things before factor_een. #22 2021-07-07 13:40:28 +05:30
vijay gopal chilkuri
b6bb9be359 Finished een_rescale_n. #22 2021-07-07 12:40:23 +05:30
vijay gopal chilkuri
a7c1fe526e Working on factor_een. #22 2021-07-07 11:23:04 +05:30
vijay gopal chilkuri
2af6e36252 Reinstated all tests. #22 2021-07-06 21:29:42 +05:30
vijay gopal chilkuri
2055cc59be Reinstated some tests. #22 2021-07-06 21:24:44 +05:30
vijay gopal chilkuri
dfd1b01cbd Testing include of n2 file. #22 2021-07-06 20:58:11 +05:30
vijay gopal chilkuri
5d17992339 Removed n2 header from jastrow tests. #22 2021-07-06 20:55:15 +05:30
vijay gopal chilkuri
a94c6a598a Fixed issue with tests header. Reinstated Jastrow tests. #22 2021-07-06 20:37:08 +05:30
vijay gopal chilkuri
9b55720fa0 Removed jastrow tests for checking github ci. #22 2021-07-06 20:05:03 +05:30
vijay gopal chilkuri
4c20982d6f Fixed memory lead in malloc caught by valgrind. #22 2021-07-06 19:49:22 +05:30
vijay gopal chilkuri
9df44ee026 Finished factor_en_deriv_e. #22 2021-07-06 18:57:14 +05:30
vijay gopal chilkuri
b0f4069c5b Removed asserts for checking github build. #22 2021-07-06 17:13:39 +05:30
vijay gopal chilkuri
a5a1e6dc2f Fixed unused variables warning. #22 2021-07-06 17:12:31 +05:30
vijay gopal chilkuri
0f761ae86c Working on factor_en_deriv_e. #22 2021-07-06 16:20:17 +05:30
vijay gopal chilkuri
7c226d0a99 Finished factor_en. #22 2021-07-06 15:51:51 +05:30
vijay gopal chilkuri
0df816c0ba Finished ee_deriv_e. #20 2021-07-06 12:57:14 +05:30
vijay gopal chilkuri
c9decf482f Working on factor_ee_deriv_e. #22 2021-07-05 22:58:04 +05:30
vijay gopal chilkuri
360587ef36 Factor ee implemented. #22 2021-07-05 18:32:05 +05:30
vijay gopal chilkuri
ad824d0f71 Renamed test file to n2 and fixed a few bugs. #162 2021-07-05 14:37:09 +05:30
vijay gopal chilkuri
931d364b1d Jastrow specific test b2.h header added. #22 2021-06-25 11:54:53 +05:30
vijay gopal chilkuri
32c0e7c723 Added function to compute asymmetric factor. #22 2021-06-25 08:54:50 +05:30
vijay gopal chilkuri
97ad53fd76 Added public get and set functions. #22 2021-06-25 07:48:08 +05:30
vijay gopal chilkuri
01516c84c5 Added checking providers for electron and nucleus distance. #22 2021-06-24 17:32:42 +05:30
vijay gopal chilkuri
de65455eee moved the provided function. #22 2021-06-24 17:26:24 +05:30
vijay gopal chilkuri
06ad700b29 Started work on finalizing Jastrow. #22 2021-06-24 17:09:39 +05:30
vijay gopal chilkuri
d487b5365f Implemented setters and getters. #22 2021-06-24 17:05:16 +05:30
vijay gopal chilkuri
04de6a5b52 Fixed typos and bugs. #22 2021-06-24 14:44:43 +05:30
vijay gopal chilkuri
c945514e56 Added all the required tables and data for Jastrow. #22 2021-06-24 14:42:33 +05:30
vijay gopal chilkuri
7593bf7436 Added jastrow header to context. #22 2021-06-23 17:56:01 +05:30
vijay gopal chilkuri
5461d75161 Added jastrow context. #22 2021-06-23 17:27:01 +05:30
vijay gopal chilkuri
25b30382dc Modified library function. #20 2021-06-23 15:08:38 +05:30
vijay gopal chilkuri
b63f28ee72 Working on context. 2021-06-23 14:25:59 +05:30
vijay gopal chilkuri
fe0d51b968 Started working on Jastrow. #20 2021-06-23 12:18:43 +05:30