|
|
9eef4e8c12
|
Compiling options with gcc
|
2022-02-25 16:39:44 +01:00 |
|
|
|
b6a31b8c58
|
Optimize AOs
|
2022-02-25 16:30:16 +01:00 |
|
|
|
ff526a18cb
|
Fix Clang build
|
2022-02-25 13:57:13 +01:00 |
|
|
|
1a5b76157b
|
Updated documentation
|
2022-02-24 19:06:19 +01:00 |
|
Gianfranco Abrusci
|
3bd249176f
|
Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n
|
2022-02-22 14:55:55 +01:00 |
|
Gianfranco Abrusci
|
5151f1bd36
|
Merge branch 'master' into jastrow_c
|
2022-02-22 14:53:00 +01:00 |
|
Gianfranco Abrusci
|
2427d1b56e
|
working qmckl_compute_een_rescaled_n
|
2022-02-22 14:52:21 +01:00 |
|
|
|
173b73b5f1
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2022-02-19 19:24:31 +01:00 |
|
|
|
d919c53c42
|
Fix bug in HPC AOs
|
2022-02-19 19:24:18 +01:00 |
|
|
|
78a05b15f8
|
Small fix in Makefile
|
2022-02-18 01:54:41 +01:00 |
|
|
|
73399e24ec
|
Fix fortran strings in trexio interface
|
2022-02-18 01:24:37 +01:00 |
|
|
|
2ffcf25492
|
Out of source build
|
2022-02-17 23:40:44 +01:00 |
|
|
|
c93e7828c5
|
Added qmckl_context_touch for benchmarking
|
2022-02-17 22:29:53 +01:00 |
|
|
|
45e7eab963
|
Fixing MacOS CI
|
2022-02-17 16:08:22 +01:00 |
|
|
|
39bc0fb2e8
|
Fixing MacOS CI
|
2022-02-17 15:49:41 +01:00 |
|
|
|
22e281560e
|
Accelerate AOs in HPC
|
2022-02-17 15:37:57 +01:00 |
|
|
|
41c0effa10
|
Accelerated AOs in HPC
|
2022-02-17 12:36:16 +01:00 |
|
|
|
7fe73e0104
|
Fix bug in fast AOs
|
2022-02-17 01:36:45 +01:00 |
|
|
|
cc4d0f62f8
|
Fix CI build
|
2022-02-16 19:49:05 +01:00 |
|
|
|
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 |
|
