LCPQ
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qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
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256 Commits 8 Branches 2 Tags 1.8 MiB
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256 Commits

Author SHA1 Message Date
Anthony Scemama 8313af10ac Update install_ocaml.sh 2020-11-02 22:13:40 +01:00
Anthony Scemama e1a532f578 Update ocaml install 2020-11-02 22:02:04 +01:00
Anthony Scemama ffadb3beef Fix ocaml install script 2020-11-02 18:43:49 +01:00
Anthony Scemama 82ec849839 Fixed C_INCLUDE_PATH 2020-11-02 18:37:43 +01:00
Anthony Scemama 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
Anthony Scemama 7e4c64a81b Minor changes 2020-08-26 10:41:53 +02:00
Anthony Scemama 5657597900 Introduced psi_det_tmp 2020-07-17 21:19:06 +02:00
Anthony Scemama 5db05a2aee Add routines for CI optimization 2020-07-17 13:05:34 +02:00
Anthony Scemama a4f49f04c5 CI Overlap matrix 2020-07-14 15:07:17 +02:00
Anthony Scemama 4ad08c8c03 Order blocks by block_id 2020-06-02 00:19:45 +02:00
Anthony Scemama 89bd9d9c7f Removed merging on same compute node 2020-06-01 23:59:27 +02:00
Anthony Scemama b389056421 Fixed rmin, rmax 2020-06-01 23:51:37 +02:00
Anthony Scemama 5d715b95d1 Removed merging on same compute node 2020-06-01 23:30:07 +02:00
Anthony Scemama b837d4f346 Avoid pseudo explosion 2020-05-26 01:46:14 +02:00
Anthony Scemama 9b191eaa7b More precise Ylm 2020-05-24 03:02:00 +02:00
Anthony Scemama e9706cee7a Fixed exploding energies with pseudos 2020-05-11 13:49:07 +02:00
Anthony Scemama f41412658e Jastrow optimization script 2020-05-04 12:13:06 +02:00
Anthony Scemama 21a3b36f79 Tail recursion 2020-04-16 00:42:51 +02:00
Anthony Scemama 9fede1e06c Fixed do_run 2020-04-15 23:59:17 +02:00
Anthony Scemama dcd4e923d4 atexit 2020-04-15 23:24:54 +02:00
Anthony Scemama b12ac1be79 Read all EZFIO in memory before run starts 2020-04-15 19:25:43 +02:00
Anthony Scemama 5deb4bef6b Changed List.map to List.rev_map 2020-04-15 14:40:33 +02:00
Anthony Scemama 81a329dbfb Merge branch 'master' of gitlab.com:scemama/qmcchem 2020-04-15 00:09:29 +02:00
Anthony Scemama ce59398727 IRPv2 2020-04-15 00:07:30 +02:00
Anthony Scemama 685e883979 Adapted for EZFIO 2.0 2020-04-14 19:14:21 +02:00
Anthony Scemama bf18e143a4 Generation of qmcchemrc 2020-04-14 18:28:22 +02:00
Anthony Scemama 61d746713e Added properties_ci 2020-04-14 18:19:51 +02:00
Anthony Scemama 0eb72b9bce Fixed walkers pool 2019-12-17 11:22:52 +01:00
Anthony Scemama 0485afda6f Fixing walkers 2019-12-17 11:10:34 +01:00
Anthony Scemama 2cc2d713bc Fixed scheduler bug 2019-12-17 09:08:39 +01:00
Anthony Scemama 4e9d9f0da4 Option bug in qmcchem edit 2019-12-16 19:24:58 +01:00
Anthony Scemama 161900c87a Bug fixes 2019-10-01 10:58:43 +02:00
Anthony Scemama be84027a8c Fixed Makefiles 2019-10-01 09:36:29 +02:00
Anthony Scemama 1e99c27416 Merge lpqdh82.ups-tlse.fr:qmcchem into core 2019-09-30 20:10:20 +02:00
Anthony Scemama e0e7c73adc Compiling 2019-09-30 20:09:54 +02:00
Anthony Scemama f26b8fd9c5 Fixed qp_types 2019-09-30 17:03:19 +02:00
Anthony Scemama cb7d8a1e4f Fixed OCaml 2019-09-27 15:20:02 +02:00
Anthony Scemama 35a083f6f3 Bugfix 2019-07-31 15:07:04 +02:00
Anthony Scemama b0fa735311 Fixing small bugs 2019-07-23 17:42:55 +02:00
Anthony Scemama f7ffed3a5a Seems to work again 2019-07-23 17:34:58 +02:00
Anthony Scemama 380169d219 Fixing Ocaml 2019-07-23 17:27:02 +02:00
Anthony Scemama 5e25738f53 Removed core 2019-07-22 12:19:12 +02:00
Anthony Scemama b14fe1dc34 Removing core 2019-07-22 11:51:14 +02:00
Anthony Scemama a13410d277 Removing core 2019-07-21 07:37:44 +02:00
Anthony Scemama a719c694ce Removing core 2019-07-19 11:46:29 +02:00
Anthony Scemama 4c870cb62b Removing core 2019-07-17 19:10:22 +02:00
Anthony Scemama 16acf1fe89 Removed core 2019-07-17 11:49:34 +02:00
Anthony Scemama 5befb6dfe9 Fixing 2019-07-01 13:19:27 +02:00