qmckl

TREX/qmckl

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v0.1.1

v0.2.1

v0.3.1

v0.4.1

v0.5.1

v0.5.2

v0.5.3

v0.5.4

v1.0.0

77c4eb9702 Debug flags OK Anthony Scemama 2024-12-12 10:23:58 +0100
a5559fc3ba clean up Emiel Slootman 2024-12-12 10:23:02 +0100
563a9e1c12 Merge branch 'master' of https://github.com/EmielSlootman/qmckl Emiel Slootman 2024-12-12 10:08:38 +0100
6a26f3ba6c working jastrow forces Emiel Slootman 2024-12-12 10:06:54 +0100
099757ccd5 Removing strnlen Anthony Scemama 2024-12-12 09:57:01 +0100
b83596136b Fixing n2.h Anthony Scemama 2024-12-12 09:56:47 +0100
12aecfb968 Removed duplicate file Anthony Scemama 2024-12-12 00:44:37 +0100
01bc82c3c6 Merge branch 'master' of github.com:EmielSlootman/qmckl Anthony Scemama 2024-12-12 00:44:06 +0100
3796229c70 Updated makefile Anthony Scemama 2024-12-12 00:43:57 +0100
0b102e5c6d

Merge branch 'master' into master Anthony Scemama 2024-12-12 00:35:48 +0100
efc73f838d SImplified Fortran in Jastrow Anthony Scemama 2024-12-12 00:21:56 +0100
d45241badb Gradient only in all-e Jastrow Anthony Scemama 2024-12-11 23:45:30 +0100
fde224580d Optimized delta_p_gl Anthony Scemama 2024-12-11 18:11:01 +0100
9e03e49beb Fixed missing providers Anthony Scemama 2024-12-11 16:43:07 +0100
be1da3c402 Reduced memory Anthony Scemama 2024-12-11 16:08:13 +0100
5042df1b11 Fixed qmckl_compute_single_ee_distance Anthony Scemama 2024-12-11 15:49:00 +0100
6aa745ed38 Fixed tests Anthony Scemama 2024-12-11 15:38:16 +0100
9c59d9f0cb Merge branch 'master' of github.com:EmielSlootman/qmckl Anthony Scemama 2024-12-11 14:46:52 +0100
a1e011fb97 Reduce memory Anthony Scemama 2024-12-11 14:43:48 +0100
373e3a71b9 Merge branch 'master' of https://github.com/EmielSlootman/qmckl Emiel Slootman 2024-12-11 14:17:54 +0100
6a33fbe901 2-body force done Emiel Slootman 2024-12-11 14:17:33 +0100
1264a00c7f Cleaning Anthony Scemama 2024-12-11 13:05:28 +0100
9970e68098 FInite diff OK Anthony Scemama 2024-12-11 12:51:09 +0100
72e94ea8d6 merge conflict Emiel Slootman 2024-12-11 11:29:57 +0100
e8238313a7 force of deriv 2-body Emiel Slootman 2024-12-11 11:25:30 +0100
b8fb9ac515 General finite diff function Anthony Scemama 2024-12-11 11:24:54 +0100
9007e9d3d0 fix Emiel Slootman 2024-12-11 09:39:46 +0100
482bd7536e Merge branch 'master' of https://github.com/EmielSlootman/qmckl Emiel Slootman 2024-12-11 09:37:28 +0100
2ca83584b4 start with forces Emiel Slootman 2024-12-11 09:37:10 +0100
53c636f8c7 Reduced memory Anthony Scemama 2024-12-10 19:59:13 +0100
3e6b5fd378 Optimized delta_p Anthony Scemama 2024-12-10 19:54:40 +0100
1867c186ce Optimized delta_p Anthony Scemama 2024-12-10 19:50:47 +0100
ebbc31eafa Optimizing een value Anthony Scemama 2024-12-10 18:22:34 +0100
cc8fb8efa0 Merge branch 'master' of github.com:EmielSlootman/qmckl Anthony Scemama 2024-12-10 17:38:57 +0100
e3ecd049cb Cleaning Anthony Scemama 2024-12-10 17:38:53 +0100
c91c6cff7f Fix chbrclf.h Anthony Scemama 2024-12-10 17:38:45 +0100
1011c8c8bc all tests passing Emiel Slootman 2024-12-10 16:21:02 +0100
f20921269a working 3 body! Emiel Slootman 2024-12-10 16:03:42 +0100
0ee92ca5aa added more tests Emiel Slootman 2024-12-10 09:46:21 +0100
c0f4d095d3 progress Emiel Slootman 2024-12-09 22:43:03 +0100
fc869ab16a latest Emiel Slootman 2024-12-09 19:44:11 +0100
b75e7cf8b5 [auto] New test results for commit f6cd306 GitHub Action 2024-12-09 14:52:07 +0000
31c7477cfe Deploying to gh-pages from @ TREX-CoE/qmckl@f6cd30679a 🚀 scemama 2024-12-09 14:46:49 +0000
f6cd30679a Fix test file too large Anthony Scemama 2024-12-09 15:45:33 +0100
769ad3a9f9 update docs Emiel Slootman 2024-12-05 15:32:50 +0100
b52ba449cd working 2 body gl Emiel Slootman 2024-12-05 15:19:48 +0100
2abe007fff first commit Emiel Slootman 2024-11-18 16:11:28 +0100
b663d8df55 [auto] New test results for commit a5d7354 GitHub Action 2024-11-04 16:20:55 +0000
d6ae88b30d Deploying to gh-pages from @ TREX-CoE/qmckl@a5d7354a0f 🚀 scemama 2024-11-04 16:15:36 +0000
a5d7354a0f Fix python requirements Anthony Scemama 2024-11-04 17:13:55 +0100
55c0c4927a [auto] New test results for commit 2306b4b GitHub Action 2024-11-04 16:12:51 +0000
9e0fcc5d22 Deploying to gh-pages from @ TREX-CoE/qmckl@77658be6b1 🚀 scemama 2024-11-04 16:11:34 +0000
77658be6b1 Fix CI Anthony Scemama 2024-11-04 17:10:26 +0100
a9e7da18e8 Deploying to gh-pages from @ TREX-CoE/qmckl@2306b4baf2 🚀 scemama 2024-11-04 16:07:24 +0000
2306b4baf2 Fix CI Anthony Scemama 2024-11-04 17:06:11 +0100
4ed2c1f3c5 [auto] New test results for commit 1b8a5ad GitHub Action 2024-11-04 15:55:30 +0000
20bbf5b906 Deploying to gh-pages from @ TREX-CoE/qmckl@1b8a5ade87 🚀 scemama 2024-11-04 15:50:20 +0000
1b8a5ade87 Fix GitHub actions Anthony Scemama 2024-11-04 16:49:09 +0100
ed873d1d59 Deploying to gh-pages from @ TREX-CoE/qmckl@2820978da6 🚀 scemama 2024-11-04 15:45:51 +0000
2820978da6 Fixed bug in Jastrow Anthony Scemama 2024-11-04 16:44:28 +0100
7f1677fbcb [auto] New test results for commit 4638b40 GitHub Action 2024-07-11 11:59:29 +0000
9e56f5b7cc Deploying to gh-pages from @ TREX-CoE/qmckl@4638b40724 🚀 scemama 2024-07-11 11:54:19 +0000
4638b40724 Fix cusp Anthony Scemama 2024-07-11 13:53:10 +0200
62dcf2b9d1 [auto] New test results for commit 96eea27 GitHub Action 2024-07-11 09:01:48 +0000
dae7d4b3a6 Deploying to gh-pages from @ TREX-CoE/qmckl@96eea27713 🚀 scemama 2024-07-11 08:56:18 +0000
96eea27713 Fixed bug in cusp Anthony Scemama 2024-07-11 10:54:21 +0200
a9e8fb3d31 [auto] New test results for commit 9553059 GitHub Action 2024-05-08 12:02:59 +0000
d2f37b15e5 Deploying to gh-pages from @ TREX-CoE/qmckl@9553059bbe 🚀 scemama 2024-05-08 11:57:54 +0000
9553059bbe Fix wrong gradient at nodes of AOs Anthony Scemama 2024-05-08 13:56:32 +0200
d836c2e8e1 [auto] New test results for commit 8c5ec87 GitHub Action 2024-04-10 14:44:49 +0000
3fc7a7a2a5 Deploying to gh-pages from @ TREX-CoE/qmckl@8c5ec872ed 🚀 scemama 2024-04-10 14:39:26 +0000
8c5ec872ed CHange version v1.0.0 Anthony Scemama 2024-04-10 16:38:10 +0200
07a8e9cdaf [auto] New test results for commit 5ee297a GitHub Action 2024-03-29 08:34:01 +0000
3b6a2f144e Deploying to gh-pages from @ TREX-CoE/qmckl@5ee297a1c9 🚀 scemama 2024-03-29 08:29:42 +0000
5ee297a1c9 Removed scorecards Anthony Scemama 2024-03-29 09:27:40 +0100
ed644b7c55 [auto] New test results for commit 5040ce1 GitHub Action 2024-02-26 08:29:52 +0000
b6a45d2f96 Deploying to gh-pages from @ TREX-CoE/qmckl@5040ce1087 🚀 scemama 2024-02-26 08:24:57 +0000
5040ce1087 Removed redundant iso_c_binding Anthony Scemama 2024-02-26 09:23:23 +0100
900313860f [auto] New test results for commit fd9ce7e GitHub Action 2024-02-23 23:24:21 +0000
1f70293a85 Deploying to gh-pages from @ TREX-CoE/qmckl@fd9ce7ed5e 🚀 scemama 2024-02-23 23:20:11 +0000
fd9ce7ed5e Deactivated hpc versions woodburry Anthony Scemama 2024-02-24 01:18:06 +0200
574cde88e5 Removed redundant iso_c_binding Anthony Scemama 2024-02-24 00:58:11 +0200
c8c957bf00 [auto] New test results for commit e0abd84 GitHub Action 2024-02-23 15:43:42 +0000
c82f516c83 Deploying to gh-pages from @ TREX-CoE/qmckl@e0abd84059 🚀 scemama 2024-02-23 15:38:44 +0000
e0abd84059 Fix Cray fortran errors Anthony Scemama 2024-02-23 16:37:31 +0100
74bf5c9656 [auto] New test results for commit b2395ec GitHub Action 2024-02-23 15:22:28 +0000
8c290e4ab1 Deploying to gh-pages from @ TREX-CoE/qmckl@b2395ece87 🚀 scemama 2024-02-23 15:17:26 +0000
b2395ece87 Ordering problem in Fortran interface fixed Anthony Scemama 2024-02-23 16:15:56 +0100
d224f99844 [auto] New test results for commit f745899 GitHub Action 2024-02-23 11:12:51 +0000
483d395024 Deploying to gh-pages from @ TREX-CoE/qmckl@f745899f3a 🚀 scemama 2024-02-23 11:08:14 +0000
f745899f3a Replaced iso_c_binding by qmckl_constants Anthony Scemama 2024-02-23 12:06:13 +0100
e33ff94da9 [auto] New test results for commit 83dea2b GitHub Action 2024-02-23 11:02:55 +0000
72f7d9021e Deploying to gh-pages from @ TREX-CoE/qmckl@83dea2b773 🚀 scemama 2024-02-23 10:57:41 +0000
83dea2b773 Fix warnings with Cray ftn Anthony Scemama 2024-02-23 11:56:28 +0100
6a32ecdbe8 [auto] New test results for commit 21f40b3 GitHub Action 2024-02-23 10:22:56 +0000
4cc33c95b3 Deploying to gh-pages from @ TREX-CoE/qmckl@21f40b3a13 🚀 scemama 2024-02-23 10:17:59 +0000
21f40b3a13 Fixed gradient of Jastrow in HPC version Anthony Scemama 2024-02-21 16:33:49 +0100
34876651b3 [auto] New test results for commit e07b8bf GitHub Action 2024-02-20 23:07:33 +0000
4a4a07c98a Deploying to gh-pages from @ TREX-CoE/qmckl@e07b8bfa55 🚀 scemama 2024-02-20 23:02:22 +0000
e07b8bfa55 Avoid memset in Jastrow Anthony Scemama 2024-02-20 23:59:28 +0100