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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Commit Graph

811 Commits

Author SHA1 Message Date
Gianfranco Abrusci
712f595ed6 Merge branch 'jastrow_c' into qmckl_compute_dim_cord_vect_f 2022-03-09 11:23:43 +01:00
Gianfranco Abrusci
88e3fc1100 Merge branch 'master' into jastrow_c 2022-03-09 11:18:45 +01:00
Gianfranco Abrusci
a4ba5deac4 compute_dim_cord_vect done 2022-03-09 11:15:15 +01:00
7585e1a1c8
Merge pull request #69 from TREX-CoE/add-find-qmckl-cmake
Add FindQMCKL module for CMake
2022-03-07 23:21:21 +01:00
Evgeny Posenitskiy
aa3af91fea
Merge branch 'master' into add-find-qmckl-cmake 2022-03-07 18:58:18 +01:00
f85c52f3f8 Add linking instructions to README 2022-03-04 11:29:56 +01:00
11cb1de4a5 Create FindQMCKL module 2022-03-04 11:27:59 +01:00
Gianfranco Abrusci
d13693a822 to be cleaned from print 2022-03-02 10:18:45 +01:00
Evgeny Posenitskiy
370a12803a
Fix test-build GitHub Action (#67)
* Fix bugs in the .yml file

* Fix test step in the GitHub CI

When using out of source build all `make` rules should be executed in the corresponding directory (e.g. `_build`)

* Add CI step to test TREXIO on MacOS

* Explicitly provide gcc-10 and gfortran-10 to configure
2022-03-02 09:13:50 +01:00
5b6f530255 Fix debug build
Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
7628b61742
Merge pull request #68 from TREX-CoE/fix-build
Fix broken build
2022-02-28 23:56:41 +01:00
8b7b56b57b Fix broken build
Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
Gianfranco Abrusci
4fac9f06c9 to be checked 2022-02-28 17:47:24 +01:00
5e35df226a Fortran interface 2022-02-27 11:18:26 +01:00
ad86cb7d67 Working on HPC version of AOs 2022-02-25 20:39:20 +01:00
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