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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 a89daa602b Added header to inverse 2017-07-18 18:08:34 +02:00
Anthony Scemama fed153e513 New IRPF90 2017-06-14 01:11:26 +02:00
Anthony Scemama b3ca85eb2d Merge branch 'master' of github.com:scemama/qmcchem 2017-03-26 21:37:20 +02:00
Anthony Scemama d783b19cc8 ZMQ versio update 2017-03-26 21:36:23 +02:00
Anthony Scemama c59606bb36 Removed useless property 2016-12-29 01:48:59 +01:00
Anthony Scemama a1192beb8b Promela model 2016-12-29 01:43:34 +01:00
Anthony Scemama cd0ac76bae Merge branch 'master' into develop 
Conflicts:
	src/SAMPLING/pdmc_step.irp.f
 2016-12-28 17:00:15 +01:00
Anthony Scemama bb4b75e86b Fixed Bug when block is too long 2016-12-28 16:57:53 +01:00
Anthony Scemama 4c42654401 Cleaned PDMC 2016-11-28 19:45:09 +01:00
Anthony Scemama dc187bea73 Merge branch 'feature/zveloc' into develop 2016-11-28 15:08:59 +01:00
Anthony Scemama dcf19db6d6 Commented prefetch instructions 2016-11-28 15:08:55 +01:00
Anthony Scemama b577984de6 Updated ZMQ 2016-10-03 00:34:42 +02:00
Anthony Scemama 7806f6df53 Merge branch 'master' of github.com:scemama/qmcchem 2016-07-28 13:11:13 +02:00
Anthony Scemama 8733aa742e Removed check of Jastrow and pseudo 2016-07-25 13:52:49 +02:00
Anthony Scemama d71c80afca Added D and F spherical harmonics in pseudo 2016-07-21 16:06:40 +02:00
Anthony Scemama f5c4500770 Merge branch 'develop' into feature/zveloc 
Conflicts:
	src/PROPERTIES/properties_general.irp.f
 2016-07-01 21:57:42 +02:00
Anthony Scemama 619db89adc Conflicts: 
src/PROPERTIES/properties_general.irp.f
 2016-07-01 21:56:15 +02:00
Anthony Scemama 7b9dbb84c1 Merge branch 'master' of github.com:scemama/qmcchem 2016-06-24 23:23:32 +02:00
Anthony Scemama fa84ab6fa2 Bugs in SRMC corrected 2016-06-24 09:28:06 +02:00
Anthony Scemama 59d0186209 Optimizations and better time step error 2016-06-24 09:18:50 +02:00
Anthony Scemama 314f0609ac Merge branch 'develop' into feature/zveloc 2016-06-24 09:14:33 +02:00
Anthony Scemama ec1b794893 Better time step error 2016-06-24 09:14:18 +02:00
Anthony Scemama 1a001e620b Better time step error in SRMC 2016-06-24 09:11:37 +02:00
Anthony Scemama 3b101c0b8a Removed useless things from EZFIO 2016-06-22 23:18:21 +02:00
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