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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 05f5d463a6 MO fitcusp renormalization was wrong 2016-04-06 22:44:50 +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 9178b51733 Merge branch 'develop' 
message to explain why this merge is necessary,
 2016-03-29 15:25:51 +02:00
Anthony Scemama 6f3ac7fa29 Better prepare_walkers 2016-03-29 15:20:03 +02:00
Anthony Scemama 22cadde5a1 Merge branch 'hotfix/norm' into develop 2016-03-28 15:42:48 +02:00
Anthony Scemama e791273547 Merge branch 'hotfix/norm' 2016-03-28 15:42:36 +02:00
Anthony Scemama 886b041c03 Removed normalization of the AOs 2016-03-28 15:42:24 +02:00
Anthony Scemama b8f36ded55 Merge pull request #2 from scemama/develop 
Merge develop branch
 2016-03-17 16:01:17 +01:00
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 1a21f891e3 Merge branch 'release/v1.0.0' 2016-01-29 21:33:21 +01:00
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