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qmcchem
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256 Commits 8 Branches 2 Tags 1.8 MiB
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125 Commits

Author SHA1 Message Date
Anthony Scemama 25ef42fa55 Minor changes 2022-02-09 15:20:45 +01:00
Anthony Scemama 80821f9c6a ci_dress_mu_opt 2022-01-28 16:34:29 +01:00
Anthony Scemama 1b12940f93 Added 1body jastrow mu erf 2022-01-26 19:48:16 +01:00
Anthony Scemama 557ef562cb Merge branch 'master' of gitlab.com:scemama/qmcchem 2022-01-14 12:46:57 +01:00
Anthony Scemama 3ea2308224 Missing file 2022-01-14 12:46:48 +01:00
Anthony Scemama be803b00f1 Merge branch 'master' of gitlab.com:scemama/qmcchem 2022-01-14 12:42:47 +01:00
Anthony Scemama 40ce1bceb2 Merge Abdallah 2022-01-14 12:40:31 +01:00
Anthony Scemama adce2efde7 Longer timeout 2022-01-12 23:19:44 +01:00
Anthony Scemama dfbbf8b329 Working on binary input 2022-01-11 13:41:13 +01:00
Anthony Scemama a0323922a8 Improved async DMC 2022-01-06 17:44:55 +01:00
Anthony Scemama 6fe10712d0 Working on configure 2022-01-03 13:18:45 +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 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 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 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 61d746713e Added properties_ci 2020-04-14 18:19:51 +02:00
Anthony Scemama be84027a8c Fixed Makefiles 2019-10-01 09:36:29 +02:00
Anthony Scemama 380169d219 Fixing Ocaml 2019-07-23 17:27:02 +02:00
Anthony Scemama 7088c263be Updates 2019-07-01 11:32:01 +02:00
Anthony Scemama cc0620ee32 Fixed zmq_ezfio 2018-09-12 09:34:51 +02:00
Anthony Scemama 3c0d404661 Fixed BeH with pseudos 2018-07-16 18:48:42 +02:00
Anthony Scemama 1e9b94374f Merge branch 'master' of github.com:scemama/qmcchem 2018-07-13 11:37:21 +02:00
Anthony Scemama 38933ba9c8 Fixed explosion of population for BeH 2018-07-13 11:36:50 +02:00
Anthony Scemama fe9209e7de Update on Olympe 2018-07-13 10:05:51 +02:00
Anthony Scemama f2fb5fec11 Downgraded dependencies 2018-07-09 19:57:05 +02:00
Anthony Scemama 609e82f5cc Modernized for zmq 4.2.5 and python2 2018-07-09 14:40:45 +02:00