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qmcchem
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230 Commits 8 Branches 2 Tags 1.8 MiB
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230 Commits

Author SHA1 Message Date
Anthony Scemama 64a6454fd7 Added configure.ac 2021-11-15 17:37:51 +01:00
Anthony Scemama 8471cb050a Fixed dmc_dress 2021-09-07 18:48:30 +02:00
Anthony Scemama 2381c904db Fixed bug without pseudos 2021-09-01 19:23:58 +02:00
Anthony Scemama 4cbb4f6a2d Merge branch 'master' of gitlab.com:scemama/qmcchem 2021-08-31 11:39:53 +02:00
Anthony Scemama 6617cf09a1 Merge branch 'master' of gitlab.com:scemama/qmcchem 2021-08-26 11:41:45 +02:00
Anthony Scemama 52e6ef08f8 Fixed det_beta_num_8 -> elec_beta_num_8 dimension in pseudo 2021-08-26 11:41:32 +02:00
Anthony Scemama bbb67f88b5 DMC dressing 2021-08-24 17:45:47 +02:00
Anthony Scemama f4b4f62618 Integrated Jastrow Mu 2021-07-31 11:33:20 +02:00
Anthony Scemama ccfeef0d4f Added Eq refs 2021-07-30 18:34:45 +02:00
Anthony Scemama 5e8de3e583 Merge /home/scemama/qmcchem_mu 2021-07-30 18:18:37 +02:00
Anthony Scemama 5910d853a1 WIP Transcorrelated 2021-07-30 18:18:18 +02:00
Anthony Scemama 1400ed3daf Added Jastrow mu (giner) 2021-07-30 18:15:13 +02:00
Anthony Scemama 1e67a3ee0c Merge branch 'master' of gitlab.com:scemama/qmcchem 2021-07-23 23:35:58 +02:00
Anthony Scemama f05933e4f4 Jastrow opt 2021-07-23 23:35:55 +02:00
Anthony Scemama 2437ffe6e4 Fixed H and S matrices 2021-07-23 23:34:08 +02:00
Anthony Scemama 374cae3754 keep svd coefs 2021-06-29 15:56:10 +02:00
Anthony Scemama 205a89e391 keep svd coefs 2021-06-29 15:55:53 +02:00
Anthony Scemama 0898c98575 Fast SVD 2021-06-21 14:30:29 +02:00
Anthony Scemama 3815c4ef35 Swaps in determinants 2021-06-07 23:41:37 +02:00
Anthony Scemama 248545e558 DIR -> OMP 2021-05-31 14:01:33 +02:00
Anthony Scemama 216ddc4351 Fixed t_DMC 2021-05-24 16:05:38 +02:00
Anthony Scemama 8ac9bcb963 New scheme for pseudo explosion 2021-05-14 14:03:34 +02:00
Anthony Scemama 2a68a494c4 Bug e=elec_beta_num+1,elec_num 2021-02-24 14:04:36 +01:00
Anthony Scemama 754b8602e6 Installation OK now 2020-11-02 22:50:11 +01:00
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