Gianfranco Abrusci
b222ee3156
lkpm works
2022-03-14 11:21:31 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
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
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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 )
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* 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
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Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
7628b61742
Merge pull request #68 from TREX-CoE/fix-build
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Fix broken build
2022-02-28 23:56:41 +01:00
8b7b56b57b
Fix broken build
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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
22cd823edf
Working on generalized contractions
2022-02-27 23:31:52 +01:00
26fe759209
Added examples.org
2022-02-27 12:35:58 +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
