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

1f31183be4 init compute_factor_ee Gianfranco Abrusci 2022-02-03 12:11:33 +0100
6a0c54f48c fixed seg fault: incremented wrong counter Gianfranco Abrusci 2022-02-03 11:40:54 +0100
67f80532f9 still failing Gianfranco Abrusci 2022-02-02 18:21:40 +0100
f6f346d511 seg fault at qmckl_compute_asymp_jasb Gianfranco Abrusci 2022-02-02 16:37:26 +0100
31c7735f63 [auto] New test results for commit eb34535 GitHub Action 2022-02-01 13:28:27 +0000
18c60c1911 Deploying to gh-pages from @ TREX-CoE/qmckl@eb34535d22 🚀 scemama 2022-02-01 13:23:15 +0000
eb34535d22

Test QMCkl with the latest TREXIO + MacOS CI (#58) Evgeny Posenitskiy 2022-02-01 14:21:29 +0100
57eb5111ad

Merge branch 'master' into fix-trexio-test Evgeny Posenitskiy 2022-02-01 12:02:26 +0100
167101cedd Disable useless F77 check Evgeny Posenitskiy 2022-02-01 11:46:05 +0100
81573056dd

Fix F77 issue of autoconf Evgeny Posenitskiy 2022-02-01 11:34:52 +0100
4eb1433358

Change PKG_CONFIG_PATH Evgeny Posenitskiy 2022-02-01 11:11:43 +0100
6f25d346ce

Update TREXIO pkg-config path Evgeny Posenitskiy 2022-02-01 10:52:59 +0100
a72ebbed1c

Fix TREXIO installation on MacOS Evgeny Posenitskiy 2022-02-01 10:44:46 +0100
32e1fd1a42

Enable CI test on MacOS Evgeny Posenitskiy 2022-02-01 10:37:25 +0100
64cc1a73f4

Install the latest TREXIO in GH actions Evgeny Posenitskiy 2022-02-01 10:28:20 +0100
eb6d8d3fa5 [auto] New test results for commit 3488455 GitHub Action 2022-01-31 15:53:14 +0000
74e5da5c21 Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2022-01-31 16:52:01 +0100
a3ed35ea36 Deploying to gh-pages from @ TREX-CoE/qmckl@3488455110 🚀 scemama 2022-01-31 15:49:13 +0000
3488455110 Work on Jastrow Anthony Scemama 2022-01-31 16:47:28 +0100
0519e0f818

FIX: update the metadata group of the TREXIO file Evgeny Posenitskiy 2022-01-31 16:03:24 +0100
158c2afb41 Fixed edits. v1j4y 2022-01-27 16:38:28 +0100
e8a7b1a3f6 compute_asymp_jasb started. v1j4y 2022-01-27 16:35:39 +0100
402fe7c9c8

Merge branch 'TREX-CoE:master' into master vijay 2022-01-26 18:34:48 +0100
b860ea93ee [auto] New test results for commit 0c9a50a GitHub Action 2022-01-26 16:14:13 +0000
94c650d320 Deploying to gh-pages from @ TREX-CoE/qmckl@0c9a50a681 🚀 scemama 2022-01-26 16:09:43 +0000
0c9a50a681 Introduced points in electron Anthony Scemama 2022-01-26 17:06:51 +0100
ed359c25c6 [auto] New test results for commit 4b36005 GitHub Action 2022-01-23 18:12:58 +0000
6ff9e644ec Deploying to gh-pages from @ TREX-CoE/qmckl@4b36005ca0 🚀 scemama 2022-01-23 18:09:13 +0000
4b36005ca0 Added vectors and matrices in nucleus Anthony Scemama 2022-01-23 16:18:46 +0100
308788c99a

Merge branch 'TREX-CoE:master' into master vijay 2022-01-21 11:40:44 +0100
4a54a44cf7 [auto] New test results for commit 61e09a7 GitHub Action 2022-01-21 07:59:30 +0000
d6746cd84c Deploying to gh-pages from @ TREX-CoE/qmckl@61e09a7870 🚀 scemama 2022-01-21 07:53:49 +0000
61e09a7870

Jastrow implementation via dgemm (#57) vijay 2022-01-21 08:52:02 +0100
b5a9d66c49 Added final test for dtmp_c. All tests passing. Ready for merge. v1j4y 2022-01-20 23:17:24 +0100
687f1357c1 Using dtmp_c for een_deriv_e. All tests pass. v1j4y 2022-01-20 23:08:10 +0100
b5c852b990 Added test for tmp_c. v1j4y 2022-01-20 22:58:33 +0100
579c0308ce Fixed a bug in call to provide_dtmp_c. v1j4y 2022-01-20 21:01:49 +0100
a902fc0452 Correct indexing. Still testing. v1j4y 2022-01-20 18:12:24 +0100
8f33a0f053 Jastrow een and een_deriv_e can now use tmp_c and dtmp_c. v1j4y 2022-01-20 17:17:00 +0100
d9eac99271 Added initial implementation of dtmp_c. v1j4y 2022-01-20 16:01:54 +0100
c9cba221db Started work on tmp_c. v1j4y 2022-01-20 15:52:54 +0100
7ce2a98d8b

Merge branch 'TREX-CoE:master' into master vijay 2022-01-20 14:28:22 +0100
9310bd4079 [auto] New test results for commit 18f9f96 GitHub Action 2022-01-20 11:15:50 +0000
aefa5e54d1 Deploying to gh-pages from @ TREX-CoE/qmckl@18f9f96bcc 🚀 scemama 2022-01-20 11:10:57 +0000
18f9f96bcc Added vector/matrix/tensor types in blas Anthony Scemama 2022-01-20 12:09:08 +0100
c4635e9296 Added qmckl_point Anthony Scemama 2022-01-20 01:50:54 +0100
ae555f86bf [auto] New test results for commit 527b96e GitHub Action 2022-01-17 15:18:52 +0000
dade74bc08 Deploying to gh-pages from @ TREX-CoE/qmckl@527b96e3df 🚀 scemama 2022-01-17 15:13:34 +0000
527b96e3df Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2022-01-17 16:11:51 +0100
91946f3ec4 Added size_max to elec_coord Anthony Scemama 2022-01-17 16:09:41 +0100
ba0c93d015 Bug in finalization of MO basis Anthony Scemama 2022-01-17 15:54:21 +0100
367069f781 [auto] New test results for commit bb83aa9 GitHub Action 2022-01-12 18:27:03 +0000
a23af54876 Deploying to gh-pages from @ TREX-CoE/qmckl@bb83aa96f4 🚀 scemama 2022-01-12 18:21:56 +0000
bb83aa96f4

Bug Fix : Adjugate4 (#56) vijay 2022-01-12 19:20:18 +0100
86ca83d465 Removed debug print. v1j4y 2022-01-12 16:37:19 +0100
5405c353bb Better call to adjugate function. v1j4y 2022-01-12 16:37:05 +0100
c9b36e58f4 Fixed bug in adjugate4. v1j4y 2022-01-12 16:36:41 +0100
7ee0b74e6a

Merge branch 'TREX-CoE:master' into master vijay 2022-01-11 15:13:46 +0100
6268ddf575 [auto] New test results for commit f7ce203 GitHub Action 2022-01-08 15:09:46 +0000
dda299d05a Deploying to gh-pages from @ TREX-CoE/qmckl@f7ce203db7 🚀 scemama 2022-01-08 15:05:47 +0000
74ee6f171f Merge branch 'master' of github.com:TREX-CoE/qmckl Anthony Scemama 2022-01-08 16:04:20 +0100
f7ce203db7 Fix makefiles Anthony Scemama 2022-01-08 16:04:04 +0100
3083bf5e33 Null pointers Anthony Scemama 2022-01-08 15:42:40 +0100
7f5018b552 Deploying to gh-pages from @ TREX-CoE/qmckl@28dc3978f4 🚀 scemama 2022-01-08 14:37:42 +0000
28dc3978f4 Fix warnings Anthony Scemama 2022-01-08 15:36:07 +0100
4ba71f71f6 Deploying to gh-pages from @ TREX-CoE/qmckl@1539a40dfe 🚀 scemama 2022-01-08 14:20:32 +0000
1539a40dfe Fix directory problem in Makefile Anthony Scemama 2022-01-08 15:18:38 +0100
3b1acf08ca Changed datadir intp docdir Anthony Scemama 2022-01-08 15:12:30 +0100
1e829f1c0a Update version of trexio Anthony Scemama 2022-01-08 15:04:50 +0100
8abd24be0c Update version of trexio Anthony Scemama 2022-01-08 15:02:28 +0100
1b24d12fbb Fixed install in Makefile Anthony Scemama 2022-01-07 14:22:23 +0100
cbd6bb6669 Deploying to gh-pages from @ TREX-CoE/qmckl@363e368ad6 🚀 scemama 2022-01-06 18:08:16 +0000
dd045b0154 [auto] New test results for commit 5f30bed GitHub Action 2022-01-06 18:07:44 +0000
363e368ad6 Update CI Anthony Scemama 2022-01-06 19:06:31 +0100
6c4f6d2ec7 Deploying to gh-pages from @ TREX-CoE/qmckl@2c0dc5561b 🚀 scemama 2022-01-06 18:06:07 +0000
2c0dc5561b Update CI Anthony Scemama 2022-01-06 19:04:34 +0100
6df3d8dd70 Deploying to gh-pages from @ TREX-CoE/qmckl@5f30bed2d1 🚀 scemama 2022-01-06 18:03:00 +0000
5f30bed2d1 Update CI Anthony Scemama 2022-01-06 19:01:19 +0100
4d7abafa07 [auto] New test results for commit 31e3ed9 GitHub Action 2022-01-06 17:59:52 +0000
93da2dc5fb Deploying to gh-pages from @ TREX-CoE/qmckl@31e3ed9c41 🚀 scemama 2022-01-06 17:56:24 +0000
31e3ed9c41 Updated QMCkl for TREXIOv2.0 Anthony Scemama 2022-01-06 18:54:31 +0100
828385bf92 Deploying to gh-pages from @ TREX-CoE/qmckl@53e2e7bb05 🚀 scemama 2022-01-06 01:30:32 +0000
53e2e7bb05 All tests pass without trexio Anthony Scemama 2022-01-06 02:28:13 +0100
d248a53ffa Update qmckl_determinant Anthony Scemama 2022-01-06 01:04:20 +0100
bd36ed0b48 Update qmckl_blas Anthony Scemama 2022-01-06 00:51:42 +0100
5b6404db92 Cleaned AO file Anthony Scemama 2022-01-05 19:22:16 +0100
1be1a99529 Documentation of Aos work Anthony Scemama 2022-01-05 15:56:25 +0100
531c1d4a2d Added size argument to AO functions Anthony Scemama 2022-01-05 12:26:11 +0100
74f6e85176 Merge branch 'master' into work Anthony Scemama 2022-01-05 08:58:30 +0100
685699a27c

Merge branch 'TREX-CoE:master' into master vijay 2022-01-04 21:44:33 +0100
8fd851f677 [auto] New test results for commit 12fc653 GitHub Action 2021-12-14 09:50:15 +0000
94f659e5e8 Deploying to gh-pages from @ TREX-CoE/qmckl@12fc6533da 🚀 scemama 2021-12-14 09:45:07 +0000
12fc6533da

Fix TREXIO installation in the Verificarlo workflow (#55) Evgeny Posenitskiy 2021-12-14 10:43:36 +0100
64d6d7cab7 [auto] New test results for commit 7b716dc GitHub Action 2021-12-13 12:42:37 +0000
7b716dc059 formatting .yml Evgeny Posenitskiy 2021-12-13 13:35:21 +0100
9259af5552 move TREXIO installation back to .yml file and downgrade to v.1.1.0 Evgeny Posenitskiy 2021-12-13 13:34:56 +0100
f664b8cca6 Fix QMCkl pre-build issue Evgeny Posenitskiy 2021-12-13 13:24:44 +0100
69e1f0d78f install BLAS and LAPACK due to the recent change in configure of QMCkl Evgeny Posenitskiy 2021-12-13 12:41:34 +0100
d7b3c6225d use GNU compiler instead of verificarlo ones to build TREXIO Evgeny Posenitskiy 2021-12-13 12:30:48 +0100
c11403dff2 install TREXIO in ci_install.sh script Evgeny Posenitskiy 2021-12-13 11:24:08 +0100