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
v1j4y
2c7a1eb2c6
Fix factor_en_deriv_e.
2022-02-11 16:06:19 +01:00
v1j4y
f22e2b1d72
Working on factor_en.
2022-02-11 15:45:16 +01:00
v1j4y
3348781cc2
Fixed ee_distances_rescaled_deriv_e.
2022-02-11 15:37:55 +01:00
v1j4y
88e2f62d7f
Fixed ee_distance_rescaled index order.
2022-02-11 15:36:08 +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
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
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
3a727b7688
c version of compute_asymp_jasb
2022-02-03 18:53:04 +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
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
0c9a50a681
Introduced points in electron
2022-01-26 17:07:59 +01:00
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
91946f3ec4
Added size_max to elec_coord
2022-01-17 16:09:41 +01:00
53e2e7bb05
All tests pass without trexio
2022-01-06 02:28:13 +01:00
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
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