|
|
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 |
|
v1j4y
|
b8b2997382
|
Fixed indexing of ee_distance_rescaled.
|
2022-02-04 17:13:15 +01:00 |
|
vijay
|
754c795932
|
Merge pull request #5 from GianFree/gian_helpers
Gian helpers
|
2022-02-04 17:09:14 +01:00 |
|
vijay
|
db27b0614d
|
Merge pull request #59 from GianFree/compute_asymp_jasb_c
qmckl_compute_asymp_jasb_f to C
|
2022-02-04 10:22:47 +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
|
ff5e620765
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2022-02-03 18:31:20 +01:00 |
|
Gianfranco Abrusci
|
81d55b4189
|
ee_distance_rescaled fixed;assert fails due to number mismatch
|
2022-02-03 18:27:33 +01:00 |
|
