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

Author SHA1 Message Date
Anthony Scemama b9a69fa62d Missing files 2018-03-15 09:35:36 +01:00
Anthony Scemama 507c83b87b Modern OCaml 2018-03-14 17:02:52 +01:00
Anthony Scemama 550c180cb4 Changes for Theta 2017-11-29 19:48:28 +01:00
Anthony Scemama 7883be32c1 Removed ZMQ unbind 2017-10-12 17:59:08 +02:00
Anthony Scemama 8f978d95c2 Update for OCaml 4.04 2017-10-10 09:39:58 +02:00
Anthony Scemama dc187bea73 Merge branch 'feature/zveloc' into develop 2016-11-28 15:08:59 +01:00
Anthony Scemama 8733aa742e Removed check of Jastrow and pseudo 2016-07-25 13:52:49 +02:00
Anthony Scemama b6b9a85cb2 Added E_trial 2016-05-03 09:01:05 +02:00
Anthony Scemama 54f2bae5f6 Added operators on random variables 2016-05-02 21:51:09 +02:00
Anthony Scemama 571df84d9d ZV energy 2016-05-02 21:19:36 +02:00
Anthony Scemama 99c38c83f6 Removed debugging print 2016-04-05 12:07:02 +02:00
Anthony Scemama 0d5d317a85 Corrected bug in walkers 2016-04-05 11:52:04 +02:00
Anthony Scemama 3826062b88 Less walkers traffic 2016-04-05 00:48:37 +02:00
Anthony Scemama 321c969b0e Repaired ocaml installation 2016-03-29 15:58:12 +02:00
Anthony Scemama 6f3ac7fa29 Better prepare_walkers 2016-03-29 15:20:03 +02:00
Anthony Scemama 756f2ccea4 Added Rousset FKMC algorithm 2016-03-17 15:56:24 +01:00
Anthony Scemama 194b1f750c Changed norm of MOs when the fitcusp is used 2016-03-17 15:41:47 +01:00
Anthony Scemama caf22663b5 Changed sexplib.syntax to pa_sexp_conv 2016-03-17 15:32:17 +01:00
Anthony Scemama 1df8e21ee8 Random port 2016-03-17 15:27:31 +01:00
Anthony Scemama 58b58acf45 Storing PID in tmpdir 2016-03-05 00:25:39 +01:00
Anthony Scemama b66cddbe4d Cleaning after Ctrl-C 2016-03-03 13:57:33 +01:00
Anthony Scemama 453a29d607 Try except to clean tmpdir 2016-03-03 13:39:06 +01:00
Anthony Scemama 517fd0898c Merge branch 'master' into develop 2016-02-19 11:22:23 +01:00
Anthony Scemama c85f1113d6 Merge branch 'master' of github.com:scemama/qmcchem 2016-02-19 11:20:56 +01:00
Anthony Scemama 654579b953 Added range in qmcchem_result 2016-02-19 11:20:34 +01:00
Anthony Scemama 591f0306ea Deterministic ZMQ ports 2016-02-05 00:41:10 +01:00
Anthony Scemama 9b34e07283 Added md5 update 2016-01-31 00:29:36 +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 b19cde6bf4 Projection time is now in input parameter 2016-01-12 23:57:45 +01:00
Anthony Scemama 8dfdf8a2b3 Random init of Walkers accelerated in OCaml 2016-01-09 02:55:54 +01:00
Anthony Scemama 55d51c3666 Remove pipe files after forwarder terminates 2015-12-29 03:31:08 +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 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 099ba69a13 Fixed ocaml install 2015-12-20 02:09:54 +01:00
Anthony Scemama 4981bbe9e2 Fixed non-compiling bugs 2015-12-20 01:29:59 +01:00
Anthony Scemama 7762ffac4f Added ocaml build.ninja 2015-12-20 01:25:51 +01:00
Anthony Scemama 0bacfffb32 build.ninja in ocaml 2015-12-20 01:21:51 +01:00
Anthony Scemama 6eb9a00101 Added scripts 2015-12-20 01:09:14 +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