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qmcchem
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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 010c3374a4 Lagrange interpolation in pseudo 2016-01-29 19:17:29 +01:00
Anthony Scemama e695acaa7d Issue #1 2016-01-26 15:41:21 +01:00
Anthony Scemama f8613a1d64 README 2016-01-22 15:01:33 +01:00
Anthony Scemama 9b57a480bf Fixed issue #1 2016-01-22 11:14:41 +01:00
Anthony Scemama ec7fcc9896 Corrected install download command 2016-01-21 01:28:04 +01:00
Anthony Scemama 0bb99ed8db SRMC acceleration 2016-01-19 00:21:13 +01:00
Anthony Scemama 97c663e520 Forgot srmc_step.irp.f file in previous commit 2016-01-18 20:31:24 +01:00
Anthony Scemama c56c3ea851 Smaller time step errors 
- Implemented SRMC and DMC
- Using (E_new+E_old)/2 in DMC weight reduces time step errors
- Branching weight is present in E_loc accumulation
- Introduces Error in Message.ml
 2016-01-18 20:17:37 +01:00
Anthony Scemama 55d3c7b68a Removed dead code 2016-01-14 17:08:28 +01:00
Anthony Scemama d878b5d33b Repaired broken DMC 2016-01-14 16:25:59 +01:00
Anthony Scemama 75d099a2e8 Fixed DMC 2016-01-14 13:07:44 +01:00
Anthony Scemama dc6d6b1637 Merge branch 'hotfix/ocaml_zmq' 2016-01-13 00:10:32 +01:00
Anthony Scemama cfeb3ec8bf Fixed OCaml ZMQ module install 2016-01-13 00:10:24 +01:00
Anthony Scemama b19cde6bf4 Projection time is now in input parameter 2016-01-12 23:57:45 +01:00
Anthony Scemama 76d2e4a491 Trapped max is 20, corrected bug in wDMC weights (+1) 2016-01-12 22:05:22 +01:00
Anthony Scemama 837435f646 Avoid node crossings 2016-01-12 21:42:37 +01:00
Anthony Scemama 3a61f4df23 Removed ao_value and psi_grad_x 2016-01-11 22:52:47 +01:00
Anthony Scemama a03fce5eff Atomic wget 2016-01-11 17:27:34 +01:00
Anthony Scemama 60fe37bbf1 Merge branch 'master' of github.com:scemama/qmcchem 2016-01-09 03:23:07 +01:00
Anthony Scemama 8dfdf8a2b3 Random init of Walkers accelerated in OCaml 2016-01-09 02:55:54 +01:00
Anthony Scemama b6318976ae OCaml spelling 2016-01-06 00:50:48 +01:00
Anthony Scemama 55d51c3666 Remove pipe files after forwarder terminates 2015-12-29 03:31:08 +01:00
Anthony Scemama 5bc0bf58df Simplified OCaml build 2015-12-29 02:37:35 +01:00
Anthony Scemama 90361ba33e Fixed ocaml compilation 2015-12-29 02:30:52 +01:00
Anthony Scemama 006731f327 Fixed ocaml compiling 2015-12-29 02:19:08 +01:00
Anthony Scemama a5fe15571f Fixed ninja ocaml 2015-12-29 01:35:57 +01:00
Anthony Scemama c0aeac548a Fixed build.ninja and configure 2015-12-29 01:25:10 +01:00
Anthony Scemama 749fdec879 Added qmcchem info 2015-12-29 01:16:19 +01:00
Anthony Scemama a15f3ae2b1 Works with gfortran. Fixed ezfio.ml compiling problem. 2015-12-29 00:48:17 +01:00
Anthony Scemama ca07066e06 Merge branch 'master' of github.com:scemama/qmcchem 2015-12-22 22:19:03 +01:00
Anthony Scemama 517ddf99d0 Normalization of the contracted AOs 2015-12-22 22:18:37 +01:00
Anthony Scemama 099ba69a13 Fixed ocaml install 2015-12-20 02:09:54 +01:00
Anthony Scemama 4cbf753142 Fixed \t 2015-12-20 02:06:15 +01:00
Anthony Scemama 19ac3509e9 Merge branch 'master' of github.com:scemama/qmcchem 2015-12-20 02:03:54 +01:00
Anthony Scemama b8cd7b4b61 Fixed build.ninja 2015-12-20 02:03:40 +01:00
Anthony Scemama 921f1f3a2a Update README.md 2015-12-20 01:44:09 +01:00
Anthony Scemama 09480e4ab4 Update README.md 2015-12-20 01:43:22 +01:00
Anthony Scemama 518171d3ec Removed qmc_nozmq 2015-12-20 01:31:39 +01:00
Anthony Scemama 4981bbe9e2 Fixed non-compiling bugs 2015-12-20 01:29:59 +01:00
Anthony Scemama 778b0cc826 Removed derviatives 2015-12-20 01:27:24 +01:00
Anthony Scemama 7762ffac4f Added ocaml build.ninja 2015-12-20 01:25:51 +01:00
Anthony Scemama d30ed3448f Derivlist empty 2015-12-20 01:24:19 +01:00
Anthony Scemama 0bacfffb32 build.ninja in ocaml 2015-12-20 01:21:51 +01:00
Anthony Scemama deb83a98bd Added missing files 2015-12-20 01:16:32 +01:00
Anthony Scemama 6eb9a00101 Added scripts 2015-12-20 01:09:14 +01:00
Anthony Scemama 99e4ad9e12 Full fortran sources 2015-12-20 00:54:56 +01:00
Anthony Scemama 9580050b80 Added AO 2015-12-19 03:32:49 +01:00
Anthony Scemama ea185b405f Added some .irp.f files 2015-12-19 03:29:52 +01:00
Anthony Scemama 8542c1a110 Dependencies install OK 2015-12-19 02:54:46 +01:00
Anthony Scemama a629b30051 Added ocaml files 2015-12-19 02:35:13 +01:00