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mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-07-23 03:07:24 +02:00
Commit Graph

219 Commits

Author SHA1 Message Date
5e8de3e583 Merge /home/scemama/qmcchem_mu 2021-07-30 18:18:37 +02:00
5910d853a1 WIP Transcorrelated 2021-07-30 18:18:18 +02:00
1400ed3daf Added Jastrow mu (giner) 2021-07-30 18:15:13 +02:00
2437ffe6e4 Fixed H and S matrices 2021-07-23 23:34:08 +02:00
374cae3754 keep svd coefs 2021-06-29 15:56:10 +02:00
205a89e391 keep svd coefs 2021-06-29 15:55:53 +02:00
0898c98575 Fast SVD 2021-06-21 14:30:29 +02:00
3815c4ef35 Swaps in determinants 2021-06-07 23:41:37 +02:00
248545e558 DIR -> OMP 2021-05-31 14:01:33 +02:00
216ddc4351 Fixed t_DMC 2021-05-24 16:05:38 +02:00
8ac9bcb963 New scheme for pseudo explosion 2021-05-14 14:03:34 +02:00
2a68a494c4 Bug e=elec_beta_num+1,elec_num 2021-02-24 14:04:36 +01:00
754b8602e6 Installation OK now 2020-11-02 22:50:11 +01:00
8313af10ac Update install_ocaml.sh 2020-11-02 22:13:40 +01:00
e1a532f578 Update ocaml install 2020-11-02 22:02:04 +01:00
ffadb3beef Fix ocaml install script 2020-11-02 18:43:49 +01:00
82ec849839 Fixed C_INCLUDE_PATH 2020-11-02 18:37:43 +01:00
49865ef15b Update ocam install script 2020-11-02 18:13:53 +01:00
Anthony Scemama
099b9ae8cc Update README.md 2020-11-02 17:07:04 +00:00
Anthony Scemama
201be56c8e Update README.md 2020-11-02 17:00:33 +00:00
7e4c64a81b Minor changes 2020-08-26 10:41:53 +02:00
5657597900 Introduced psi_det_tmp 2020-07-17 21:19:06 +02:00
5db05a2aee Add routines for CI optimization 2020-07-17 13:05:34 +02:00
a4f49f04c5 CI Overlap matrix 2020-07-14 15:07:17 +02:00
4ad08c8c03 Order blocks by block_id 2020-06-02 00:19:45 +02:00
89bd9d9c7f Removed merging on same compute node 2020-06-01 23:59:27 +02:00
b389056421 Fixed rmin, rmax 2020-06-01 23:51:37 +02:00
5d715b95d1 Removed merging on same compute node 2020-06-01 23:30:07 +02:00
b837d4f346 Avoid pseudo explosion 2020-05-26 01:46:14 +02:00
9b191eaa7b More precise Ylm 2020-05-24 03:02:00 +02:00
e9706cee7a Fixed exploding energies with pseudos 2020-05-11 13:49:07 +02:00
f41412658e Jastrow optimization script 2020-05-04 12:13:06 +02:00
21a3b36f79 Tail recursion 2020-04-16 00:42:51 +02:00
9fede1e06c Fixed do_run 2020-04-15 23:59:17 +02:00
dcd4e923d4 atexit 2020-04-15 23:24:54 +02:00
b12ac1be79 Read all EZFIO in memory before run starts 2020-04-15 19:25:43 +02:00
5deb4bef6b Changed List.map to List.rev_map 2020-04-15 14:40:33 +02:00
81a329dbfb Merge branch 'master' of gitlab.com:scemama/qmcchem 2020-04-15 00:09:29 +02:00
ce59398727 IRPv2 2020-04-15 00:07:30 +02:00
685e883979 Adapted for EZFIO 2.0 2020-04-14 19:14:21 +02:00
bf18e143a4 Generation of qmcchemrc 2020-04-14 18:28:22 +02:00
61d746713e Added properties_ci 2020-04-14 18:19:51 +02:00
0eb72b9bce Fixed walkers pool 2019-12-17 11:22:52 +01:00
0485afda6f Fixing walkers 2019-12-17 11:10:34 +01:00
2cc2d713bc Fixed scheduler bug 2019-12-17 09:08:39 +01:00
4e9d9f0da4 Option bug in qmcchem edit 2019-12-16 19:24:58 +01:00
161900c87a Bug fixes 2019-10-01 10:58:43 +02:00
be84027a8c Fixed Makefiles 2019-10-01 09:36:29 +02:00
1e99c27416 Merge lpqdh82.ups-tlse.fr:qmcchem into core 2019-09-30 20:10:20 +02:00
e0e7c73adc Compiling 2019-09-30 20:09:54 +02:00