qmckl

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bc74bfa8c6 [auto] New test results for commit 15e3c7a GitHub Action 2023-06-14 07:19:33 +0000
691a52d3ee Deploying to gh-pages from @ TREX-CoE/qmckl@15e3c7a4c8 🚀 scemama 2023-06-14 07:14:10 +0000
15e3c7a4c8 Trick to make MKL efficient on AMD Anthony Scemama 2023-06-14 09:11:58 +0200
3d4ab392ab [auto] New test results for commit cf14f1c GitHub Action 2023-05-26 07:58:45 +0000
1c3350ff1a Deploying to gh-pages from @ TREX-CoE/qmckl@cf14f1c32b 🚀 scemama 2023-05-26 07:53:50 +0000
cf14f1c32b Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2023-05-26 09:51:52 +0200
dee0054c34 More compact error checking in Jastrow Anthony Scemama 2023-05-26 09:51:15 +0200
717686407f [auto] New test results for commit 42d89b6 GitHub Action 2023-05-25 01:07:34 +0000
75129a9fab Deploying to gh-pages from @ TREX-CoE/qmckl@42d89b6e2f 🚀 scemama 2023-05-25 01:02:15 +0000
42d89b6e2f

Delete devskim.yml Anthony Scemama 2023-05-25 03:00:33 +0200
9efc1b2614 [auto] New test results for commit e3f99d0 GitHub Action 2023-05-24 23:56:17 +0000
8edde3baed Deploying to gh-pages from @ TREX-CoE/qmckl@e3f99d0030 🚀 scemama 2023-05-24 23:50:47 +0000
e3f99d0030 Jastrow ee and en OK in QMC=Chem Anthony Scemama 2023-05-25 01:38:50 +0200
c115a93f37 [auto] New test results for commit edbe33f GitHub Action 2023-05-24 23:22:40 +0000
6558c9bcab Deploying to gh-pages from @ TREX-CoE/qmckl@edbe33f40f 🚀 scemama 2023-05-24 23:14:47 +0000
edbe33f40f Updated tests for Jastrow with kappa=0.6 Anthony Scemama 2023-05-25 01:12:05 +0200
1e4bf9631f Tests for qmckl_distance_rescaled Anthony Scemama 2023-05-24 23:56:19 +0200
5c019b06e3 Fixed sign error in jastrow gradient Anthony Scemama 2023-05-24 12:41:45 +0200
04d599649b Rewrote qmckl_compute_jastrow_champ_factor_ee_gl_hpc Anthony Scemama 2023-05-24 11:32:23 +0200
7987d6a18a Renamed deriv_e in to gl Anthony Scemama 2023-05-24 11:12:15 +0200
19a0a4a675 Rewrote Jastrow ee Anthony Scemama 2023-05-23 13:49:26 +0200
cfda515885 Improved HPC jastrow fee Anthony Scemama 2023-05-23 09:51:55 +0200
92705b7c87 Debugging Jastrow Anthony Scemama 2023-05-22 19:15:17 +0200
a42c74662f [auto] New test results for commit 95b579d GitHub Action 2023-05-19 17:11:14 +0000
949337a927 Deploying to gh-pages from @ TREX-CoE/qmckl@95b579dfc8 🚀 scemama 2023-05-19 17:03:54 +0000
95b579dfc8 More flexibility in setting Jastrow Anthony Scemama 2023-05-19 16:35:05 +0200
1cfcd67dc2 [auto] New test results for commit 252baa4 GitHub Action 2023-05-02 12:31:37 +0000
6f96e4dc7f Deploying to gh-pages from @ TREX-CoE/qmckl@252baa4721 🚀 scemama 2023-05-02 12:26:10 +0000
252baa4721 ao_num=30 in H2 example Anthony Scemama 2023-05-02 14:24:30 +0200
546c7eba41 [auto] New test results for commit 7bec8b7 GitHub Action 2023-04-11 17:25:01 +0000
f57befe308 Deploying to gh-pages from @ TREX-CoE/qmckl@7bec8b7984 🚀 scemama 2023-04-11 17:18:24 +0000
7bec8b7984 Improved HPC of jastrow deriv Anthony Scemama 2023-04-11 19:16:14 +0200
b0bec3bc6c Improved HPC of jastrow deriv Anthony Scemama 2023-04-11 18:51:05 +0200
5093b2c35c HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e Anthony Scemama 2023-04-11 16:20:56 +0200
d98466a351 [auto] New test results for commit 2153cfc GitHub Action 2023-03-31 18:07:20 +0000
e4d934a2e5 Deploying to gh-pages from @ TREX-CoE/qmckl@2153cfccf6 🚀 scemama 2023-03-31 18:00:06 +0000
2153cfccf6 Optimized Jasrow Anthony Scemama 2023-03-31 19:58:30 +0200
f539ed9887 [auto] New test results for commit e4023b4 GitHub Action 2023-03-31 17:27:45 +0000
9327cf66a0 Deploying to gh-pages from @ TREX-CoE/qmckl@e4023b426e 🚀 scemama 2023-03-31 17:23:08 +0000
e4023b426e Fixed address sanitizer Anthony Scemama 2023-03-31 19:20:25 +0200
62d1f468b3 [auto] New test results for commit 78cf825 GitHub Action 2023-03-31 13:17:36 +0000
3a8dbd1025 Deploying to gh-pages from @ TREX-CoE/qmckl@78cf825219 🚀 scemama 2023-03-31 13:12:07 +0000
78cf825219 Caching of tangled files for better behvior of make Anthony Scemama 2023-03-31 15:10:30 +0200
5ae8828684 Jastrow OK Anthony Scemama 2023-03-31 14:41:32 +0200
daddb57200 Total jastrow value Anthony Scemama 2023-03-31 13:37:35 +0200
0c35d11165 Total value of the Jastrow Anthony Scemama 2023-03-30 18:17:33 +0200
aeff3ce8cd [auto] New test results for commit 0c136ab GitHub Action 2023-03-30 15:14:26 +0000
f45cea4320 Deploying to gh-pages from @ TREX-CoE/qmckl@0c136ab950 🚀 scemama 2023-03-30 15:09:05 +0000
0c136ab950 Renamed Jastrow into Jastrow_champ Anthony Scemama 2023-03-30 17:07:11 +0200
b7ec08c98e [auto] New test results for commit fdf6b90 GitHub Action 2023-03-30 10:42:54 +0000
aa2b6d7502 Deploying to gh-pages from @ TREX-CoE/qmckl@fdf6b905bb 🚀 scemama 2023-03-30 10:35:59 +0000
fdf6b905bb Working on Jastrow Anthony Scemama 2023-03-30 12:34:17 +0200
e458c60a2f [auto] New test results for commit 2ecfc55 GitHub Action 2023-03-17 14:03:38 +0000
27d14e218e Deploying to gh-pages from @ TREX-CoE/qmckl@2ecfc55dbc 🚀 scemama 2023-03-17 13:57:01 +0000
2ecfc55dbc Added eN cusp fitting in MOs Anthony Scemama 2023-03-17 14:54:58 +0100
e10c7584ff Improved tensors in qmcalk_blas: Anthony Scemama 2023-03-16 16:52:01 +0100
c0131d5da4 Improved en_distance Anthony Scemama 2023-03-14 19:13:49 +0100
21336e0178 Working on e-n cusp Anthony Scemama 2023-03-14 14:59:14 +0100
4241461a20 Added ~ao_ang_mom~ and ~ao_nucl~ Anthony Scemama 2023-03-13 17:06:41 +0100
3f33db6887 Transposed en_distance Anthony Scemama 2023-03-13 15:32:35 +0100
0977084158 [auto] New test results for commit 44c4c6c GitHub Action 2023-03-09 10:09:02 +0000
0fcc0769f3 Deploying to gh-pages from @ TREX-CoE/qmckl@44c4c6c6d5 🚀 scemama 2023-03-09 10:03:34 +0000
44c4c6c6d5 qmckl_mo_basis_select_mo is qmckl_exit_code, not bool Anthony Scemama 2023-03-09 11:01:55 +0100
c715f3e31f Cleaning in Jastrow Anthony Scemama 2023-03-07 14:42:54 +0100
b269cd7403 Documentation Anthony Scemama 2023-03-05 23:38:34 +0100
8c76cc2142 [auto] New test results for commit da70f7a GitHub Action 2023-03-02 10:18:12 +0000
ff989bf95d Deploying to gh-pages from @ TREX-CoE/qmckl@da70f7a032 🚀 scemama 2023-03-02 10:13:03 +0000
da70f7a032 Fixed Fortran dependencies in parallel builds Anthony Scemama 2023-03-02 11:10:44 +0100
3ebb304218 Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2023-03-02 10:10:49 +0100
71ea32ef2e Cleaning Jastrow Anthony Scemama 2023-03-01 15:36:49 +0100
ea21ec2ef7 Removed GPU from Jastrow Anthony Scemama 2023-03-01 14:47:32 +0100
39fed362f6 [auto] New test results for commit a051a1d GitHub Action 2023-02-27 14:44:40 +0000
888a9714a0 Deploying to gh-pages from @ TREX-CoE/qmckl@a051a1dd7d 🚀 scemama 2023-02-27 14:39:15 +0000
a051a1dd7d

Merge pull request #108 from fmgjcoppens/sm_splitting_fortran Anthony Scemama 2023-02-27 15:37:43 +0100
b01c7c306b Done with splitting doc. Francois Coppens 2023-02-27 12:04:04 +0100
1640eb60f9 Changed argument order. Francois Coppens 2023-02-27 11:29:01 +0100
656d268187 qmckl_sm_splitting_doc kernel works. Francois Coppens 2023-02-26 12:26:33 +0100
8e2674a3b2 reorder Francois Coppens 2023-02-23 17:16:55 +0100
7a97aa4a77 Fixed Fortran function call bug. Francois Coppens 2023-02-23 15:57:35 +0100
8216f682b3 Strange Fortran type error... Francois Coppens 2023-02-21 19:27:23 +0100
8ba882675e Renamed function prefixes. Francois Coppens 2023-02-20 18:51:20 +0100
5e5c15a09d - Added qmckl_context to Slagel Splitting kernel Francois Coppens 2023-02-20 18:31:39 +0100
73f0d242ec [auto] New test results for commit 0834c77 GitHub Action 2023-02-23 17:47:38 +0000
673fb1ed29 Deploying to gh-pages from @ TREX-CoE/qmckl@0834c77946 🚀 scemama 2023-02-23 17:42:00 +0000
0834c77946

Merge pull request #107 from fmgjcoppens/generate_private Anthony Scemama 2023-02-23 18:40:14 +0100
7c57fe2b6f Added fucntion that generates private fortran interfaces to C functions. Francois Coppens 2023-02-23 17:30:00 +0100
216fcebf70 Added fucntion that generates private c headers. Francois Coppens 2023-02-23 16:17:39 +0100
60a2d2c986 Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode. Fix works on Linux and macOS. Francois Coppens 2023-02-23 13:49:21 +0100
0a73f25414 Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode. Fix works on Linux and macOS. Francois Coppens 2023-02-23 13:49:21 +0100
c0c53c421a Strange Fortran type error... Francois Coppens 2023-02-21 19:27:23 +0100
3b4fcfcbea Renamed function prefixes. Francois Coppens 2023-02-20 18:51:20 +0100
a28f7e18c1 - Added qmckl_context to Slagel Splitting kernel Francois Coppens 2023-02-20 18:31:39 +0100
aff384fd30 [auto] New test results for commit 1a0ea31 GitHub Action 2023-02-16 15:25:36 +0000
20dc44c670 Deploying to gh-pages from @ TREX-CoE/qmckl@1a0ea315ad 🚀 scemama 2023-02-16 15:19:20 +0000
1a0ea315ad

Merge pull request #102 from fmgjcoppens/master Anthony Scemama 2023-02-16 16:16:43 +0100
b0f05b7c25 Commented out unused testdata. Francois Coppens 2023-02-16 15:58:57 +0100
1ee9635590 Added SM Splitting with doc version in Fortran skelleton plus Fortran/C interface. Francois Coppens 2023-02-16 14:54:59 +0100
181f662c68 Added macro HPC/DOC switch Francois Coppens 2023-02-15 19:03:11 +0100
4f0bdda4ff ...and the Fortran interfaces to the C-functions. Francois Coppens 2023-02-15 18:49:12 +0100
54a51b6ecc Added Slagel splitting back + pedagogical skeleton function and interface. Francois Coppens 2023-02-15 18:41:53 +0100