Commit Graph

Select branches

Hide Pull Requests

abdallah

develop

feature/gradeloc

feature/mmap

master

psidet1

psidet2

qmckl

ocaml_zmq

v1.0.0

Mono Color

• 2f7269f3e2 Merge branch 'develop' into 'master' Anthony Scemama 2023-08-29 09:56:24 +00:00
• 9cd20a46e7 Added Weight master Anthony Scemama 2022-03-06 15:16:02 +01:00
• 25ef42fa55 Minor changes Anthony Scemama 2022-02-09 15:20:45 +01:00
• 2b824c1215 Added mu_opt Anthony Scemama 2022-01-28 16:35:56 +01:00
• 80821f9c6a ci_dress_mu_opt Anthony Scemama 2022-01-28 16:34:29 +01:00
• 1b12940f93 Added 1body jastrow mu erf Anthony Scemama 2022-01-26 19:48:16 +01:00
• 557ef562cb Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-14 12:46:57 +01:00
• 3ea2308224 Missing file Anthony Scemama 2022-01-14 12:46:48 +01:00
• be803b00f1 Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-14 12:42:47 +01:00
• 2ddd386ca8 Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-14 12:40:36 +01:00
• 40ce1bceb2 Merge Abdallah Anthony Scemama 2022-01-14 12:40:31 +01:00
• ef210f771c Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-12 23:21:11 +01:00
• adce2efde7 Longer timeout Anthony Scemama 2022-01-12 23:19:44 +01:00
• 471d01e118 Faster network transfers Anthony Scemama 2022-01-12 19:05:15 +01:00
• 70dbec8ab8 Fix running averages Anthony Scemama 2022-01-12 14:43:29 +01:00
• bb64e47ac9 Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-12 12:49:02 +01:00
• 97e47f8a85 Accelerated qmcchem result Anthony Scemama 2022-01-12 12:48:08 +01:00
• 46c66f5a63 Accelerated qmcchem result Anthony Scemama 2022-01-12 00:39:43 +01:00
• 52c16c4059 Fix EZFIO Anthony Scemama 2022-01-11 23:35:22 +01:00
• 7aa1ee504d Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2022-01-11 23:18:24 +01:00
• 6798019161 Binary output Anthony Scemama 2022-01-11 22:12:02 +01:00
• ca7f0f0171 Working on binary I/O Anthony Scemama 2022-01-11 14:47:04 +01:00
• dfbbf8b329 Working on binary input Anthony Scemama 2022-01-11 13:41:13 +01:00
• a0323922a8 Improved async DMC Anthony Scemama 2022-01-06 17:44:55 +01:00
• 5b1379fd9c Implemented to_bytes in OCaml Anthony Scemama 2022-01-06 17:43:31 +01:00
• 6fe10712d0 Working on configure Anthony Scemama 2022-01-03 13:18:45 +01:00
• 2e5256bc63 Jastrow opt Anthony Scemama 2021-12-01 11:14:37 +01:00
• 64a6454fd7 Added configure.ac Anthony Scemama 2021-11-15 17:37:51 +01:00
• 457a483416 Merge branch 'qmckl' into 'qmckl' François Coppens 2021-10-29 14:24:05 +00:00
• e848922a56 Restore default makefile settings. Francois Coppens 2021-10-29 16:11:36 +02:00
• bb99e4b605 Tidying up Francois Coppens 2021-10-29 16:07:40 +02:00
• 6cf69185b0 Problem fixed. Passing Slater inverse with LDS works. Francois Coppens 2021-10-28 19:51:18 +02:00
• c9ce7dc588 QMCkl has changed Francois Coppens 2021-10-28 16:19:47 +02:00
• 4b4dd1f21c Added LDS passing but no longer working. Passed one-time test in Ocrtave but SEGFAULTS when run continuesly. Francois Coppens 2021-10-28 15:29:12 +02:00
• 49b4dece2e Still working Francois Coppens 2021-10-18 12:05:41 +02:00
• 9a16fb6003 Still works Francois Coppens 2021-10-17 10:48:26 +02:00
• cf361c396b Replaced 1-update call to det_update() with call to qmckl_sherman_morrison_splitting() as a first step to make a general call to qmckl_sherman_morrison_smwb32s(). Francois Coppens 2021-10-14 15:12:40 +02:00
• 64b5ae3fb1 Merge branch 'qmckl' into 'qmckl' qmckl Anthony Scemama 2021-10-11 15:03:45 +00:00
• 9d7c73ace4 First attempt at replacing SM-calls to QMCKL/SMW calls. Francois Coppens 2021-10-11 15:38:12 +02:00
• d099c0e16d Fixed compilation Anthony Scemama 2021-09-27 11:18:14 +02:00
• b33952fcec added context Anthony Scemama 2021-09-23 15:50:50 +02:00
• 7591af6ca9 Removed use qmckl from simulation. Abdallah Ammar 2021-09-23 15:31:28 +02:00
• cb46a0ff1d Added QMCkl to QMC=CHEM as a submodule. Abdallah Ammar 2021-09-23 15:28:33 +02:00
• 8471cb050a Fixed dmc_dress Anthony Scemama 2021-09-07 18:48:30 +02:00
• 2381c904db Fixed bug without pseudos Anthony Scemama 2021-09-01 19:23:58 +02:00
• 4cbb4f6a2d Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2021-08-31 11:39:53 +02:00
• 6617cf09a1 Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2021-08-26 11:41:45 +02:00
• 52e6ef08f8 Fixed det_beta_num_8 -> elec_beta_num_8 dimension in pseudo Anthony Scemama 2021-08-26 11:41:32 +02:00
• bbb67f88b5 DMC dressing Anthony Scemama 2021-08-24 17:45:47 +02:00
• f4b4f62618 Integrated Jastrow Mu Anthony Scemama 2021-07-31 11:33:20 +02:00
• ccfeef0d4f Added Eq refs Anthony Scemama 2021-07-30 18:34:45 +02:00
• 5e8de3e583 Merge /home/scemama/qmcchem_mu Anthony Scemama 2021-07-30 18:18:37 +02:00
• 5910d853a1 WIP Transcorrelated Anthony Scemama 2021-07-30 18:18:18 +02:00
• 1400ed3daf Added Jastrow mu (giner) Anthony Scemama 2021-07-30 18:15:13 +02:00
• 1e67a3ee0c Merge branch 'master' of gitlab.com:scemama/qmcchem Anthony Scemama 2021-07-23 23:35:58 +02:00
• f05933e4f4 Jastrow opt Anthony Scemama 2021-07-23 23:35:55 +02:00
• 2437ffe6e4 Fixed H and S matrices Anthony Scemama 2021-07-23 23:34:08 +02:00
• 374cae3754 keep svd coefs Anthony Scemama 2021-06-29 15:56:10 +02:00
• 205a89e391 keep svd coefs Anthony Scemama 2021-06-29 15:55:53 +02:00
• 0898c98575 Fast SVD Anthony Scemama 2021-06-21 14:30:29 +02:00
• 0a8867cc81 Fixed dimension abdallah Anthony Scemama 2021-06-20 00:45:40 +02:00
• 4c69f202e5 Merge gitlab.com:abdammar/qmcchem into abdallah Anthony Scemama 2021-06-09 01:47:49 +02:00
• 3815c4ef35 Swaps in determinants Anthony Scemama 2021-06-07 23:41:37 +02:00
• 67f24016ac Merge branch 'master' of gitlab.com:AbdAmmar/qmcchem Abdallah Ammar 2021-05-31 15:32:55 +02:00
• 0b3e06d6ea befor fixing DGG Abdallah Ammar 2021-05-31 15:02:15 +02:00
• b45010f15a Merge branch 'abdallah' into 'master' Abdallah Ammar 2021-05-31 12:49:32 +00:00
• 715b198eaa Merge lpqlx139:qmcchem Anthony Scemama 2021-05-31 14:03:02 +02:00
• 248545e558 DIR -> OMP Anthony Scemama 2021-05-31 14:01:33 +02:00
• 56a1b47c61 Merge lpqlx139:qmcchem Anthony Scemama 2021-05-31 14:00:39 +02:00
• df2559cf1f Fix DGEMM Anthony Scemama 2021-05-31 13:57:11 +02:00
• 1239c79262 Missing file Abdallah Ammar 2021-05-26 10:16:57 +02:00
• 1b9215d45c build_psi_SVD Abdallah Ammar 2021-05-26 09:39:57 +02:00
• 12d8e84ddf build_psi_SVD Abdallah Ammar 2021-05-26 09:34:22 +02:00
• 216ddc4351 Fixed t_DMC Anthony Scemama 2021-05-24 16:05:38 +02:00
• 91f809b973 Fixed v1 psidet1 Anthony Scemama 2021-05-24 16:05:15 +02:00
• cdc9252517 v2 psidet2 Anthony Scemama 2021-05-24 16:03:47 +02:00
• 0195aaa166 v1 Anthony Scemama 2021-05-24 15:08:04 +02:00
• 8ac9bcb963 New scheme for pseudo explosion Anthony Scemama 2021-05-14 14:03:34 +02:00
• a93803151e cluster: Jast opt for SCF WV Abdallah Ammar 2021-04-27 04:04:40 +02:00
• e9962280dc save_cluster Abdallah Ammar 2021-04-27 03:32:12 +02:00
• ba1c326616 optimize Jastrow for SCF wavefunction Abdallah AMMAR 2021-04-27 02:53:46 +02:00
• 450eb7a3d0 optimize Jastrow for SCF wavefunction Abdallah AMMAR 2021-04-27 02:48:03 +02:00
• b007e3757f optimize Jastrow for SCF wavefunction Abdallah AMMAR 2021-04-27 02:38:49 +02:00
• 2a68a494c4 Bug e=elec_beta_num+1,elec_num Anthony Scemama 2021-02-24 14:04:36 +01:00
• 754b8602e6 Installation OK now Anthony Scemama 2020-11-02 22:50:11 +01:00
• 8313af10ac Update install_ocaml.sh Anthony Scemama 2020-11-02 22:13:40 +01:00
• e1a532f578 Update ocaml install Anthony Scemama 2020-11-02 22:02:04 +01:00
• ffadb3beef Fix ocaml install script Anthony Scemama 2020-11-02 18:43:49 +01:00
• 82ec849839 Fixed C_INCLUDE_PATH Anthony Scemama 2020-11-02 18:37:43 +01:00
• 49865ef15b Update ocam install script Anthony Scemama 2020-11-02 18:13:53 +01:00
• 099b9ae8cc Update README.md Anthony Scemama 2020-11-02 17:07:04 +00:00
• 201be56c8e Update README.md Anthony Scemama 2020-11-02 17:00:33 +00:00
• 7e4c64a81b Minor changes Anthony Scemama 2020-08-26 10:41:53 +02:00
• 5657597900 Introduced psi_det_tmp Anthony Scemama 2020-07-17 21:18:10 +02:00
• 5db05a2aee Add routines for CI optimization Anthony Scemama 2020-07-17 13:05:34 +02:00
• a4f49f04c5 CI Overlap matrix Anthony Scemama 2020-07-14 15:07:17 +02:00
• 4ad08c8c03 Order blocks by block_id Anthony Scemama 2020-06-02 00:19:45 +02:00
• 89bd9d9c7f Removed merging on same compute node Anthony Scemama 2020-06-01 23:59:27 +02:00
• b389056421 Fixed rmin, rmax Anthony Scemama 2020-06-01 23:51:37 +02:00
• 5d715b95d1 Removed merging on same compute node Anthony Scemama 2020-06-01 23:30:07 +02:00