LCPQ
/
qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
10
1
Fork 1
Code Releases Activity
256 Commits 8 Branches 2 Tags 1.8 MiB
Commit Graph

256 Commits

Author SHA1 Message Date
Anthony Scemama beae2ab7bf GCC 5.3.1 2016-06-18 22:40:22 +02:00
Anthony Scemama 55bf56760a Bug in gcc version with GCC 5 corrected 2016-06-18 01:05:55 +02:00
Anthony Scemama 076803da1a noprefetch 2016-06-10 00:20:01 +02:00
Anthony Scemama 72baed17c2 SIMD 2016-06-06 18:58:46 +02:00
Anthony Scemama f88fc822d9 Optimized mod(0) 2016-06-06 18:21:32 +02:00
Anthony Scemama b5f2e62421 DIR$ SIMD 2016-06-04 00:48:50 +02:00
Anthony Scemama 2efdfa26e9 Optimized det (mod4) 2016-06-04 00:04:40 +02:00
Anthony Scemama 56cd62957a Optimized det (mod1) 2016-06-03 15:05:17 +02:00
Anthony Scemama 5c872ed2aa Specific det_updates up to 150x150 2016-06-03 14:50:08 +02:00
Anthony Scemama 6208018b4a Split mo_grad_lapl in alpha/beta 2016-06-03 14:19:35 +02:00
Anthony Scemama 052b2db389 Removed padding in sparse_full_mv 2016-06-03 14:14:27 +02:00
Anthony Scemama 033025c0ea Prefetch in sparse-full-mv 2016-06-03 13:54:23 +02:00
Anthony Scemama 3ccee1b3f0 Prefetch in sparse-full-mv 2016-06-03 13:51:01 +02:00
Anthony Scemama 0e243a8afc Merged outer loop in sparse_full_mv 2016-06-03 11:53:34 +02:00
Anthony Scemama 837c5bbbf7 Removed LOOP_COUNT directives 2016-06-03 11:52:24 +02:00
Anthony Scemama 605ee8018c ZV estimator 2016-05-26 19:58:43 +02:00
Anthony Scemama 09bf6140c8 General diag 2016-05-09 09:21:10 +02:00
Anthony Scemama ca21d44409 Generalized n_diag 2016-05-07 00:58:45 +02:00
Anthony Scemama 3b94f15bce E_diag 2016-05-06 23:15:38 +02:00
Anthony Scemama bb774c319f Separated PDMC and SRMC 2016-05-03 21:10:25 +02:00
Anthony Scemama 2d269aa1fc Created pdmc_weight 2016-05-03 09:15:43 +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 8cc2c6a24b Implemented ZV DMC 2016-05-02 10:52:29 +02:00
Anthony Scemama a95f908c5c Update README.md 2016-04-08 14:41:14 +02:00
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