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8733aa742e
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Removed check of Jastrow and pseudo
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2016-07-25 13:52:49 +02:00 |
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d71c80afca
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Added D and F spherical harmonics in pseudo
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2016-07-21 16:06:40 +02:00 |
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f5c4500770
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Merge branch 'develop' into feature/zveloc
Conflicts:
src/PROPERTIES/properties_general.irp.f
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2016-07-01 21:57:42 +02:00 |
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619db89adc
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Conflicts:
src/PROPERTIES/properties_general.irp.f
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2016-07-01 21:56:15 +02:00 |
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7b9dbb84c1
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Merge branch 'master' of github.com:scemama/qmcchem
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2016-06-24 23:23:32 +02:00 |
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fa84ab6fa2
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Bugs in SRMC corrected
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2016-06-24 09:28:06 +02:00 |
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59d0186209
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Optimizations and better time step error
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2016-06-24 09:18:50 +02:00 |
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314f0609ac
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Merge branch 'develop' into feature/zveloc
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2016-06-24 09:14:33 +02:00 |
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ec1b794893
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Better time step error
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2016-06-24 09:14:18 +02:00 |
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1a001e620b
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Better time step error in SRMC
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2016-06-24 09:11:37 +02:00 |
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3b101c0b8a
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Removed useless things from EZFIO
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2016-06-22 23:18:21 +02:00 |
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beae2ab7bf
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GCC 5.3.1
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2016-06-18 22:40:22 +02:00 |
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55bf56760a
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Bug in gcc version with GCC 5 corrected
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2016-06-18 01:05:55 +02:00 |
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076803da1a
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noprefetch
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2016-06-10 00:20:01 +02:00 |
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72baed17c2
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SIMD
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2016-06-06 18:58:46 +02:00 |
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f88fc822d9
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Optimized mod(0)
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2016-06-06 18:21:32 +02:00 |
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b5f2e62421
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DIR$ SIMD
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2016-06-04 00:48:50 +02:00 |
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2efdfa26e9
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Optimized det (mod4)
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2016-06-04 00:04:40 +02:00 |
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56cd62957a
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Optimized det (mod1)
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2016-06-03 15:05:17 +02:00 |
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5c872ed2aa
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Specific det_updates up to 150x150
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2016-06-03 14:50:08 +02:00 |
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6208018b4a
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Split mo_grad_lapl in alpha/beta
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2016-06-03 14:19:35 +02:00 |
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052b2db389
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Removed padding in sparse_full_mv
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2016-06-03 14:14:27 +02:00 |
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033025c0ea
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Prefetch in sparse-full-mv
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2016-06-03 13:54:23 +02:00 |
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3ccee1b3f0
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Prefetch in sparse-full-mv
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2016-06-03 13:51:01 +02:00 |
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0e243a8afc
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Merged outer loop in sparse_full_mv
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2016-06-03 11:53:34 +02:00 |
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837c5bbbf7
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Removed LOOP_COUNT directives
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2016-06-03 11:52:24 +02:00 |
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605ee8018c
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ZV estimator
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2016-05-26 19:58:43 +02:00 |
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09bf6140c8
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General diag
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2016-05-09 09:21:10 +02:00 |
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ca21d44409
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Generalized n_diag
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2016-05-07 00:58:45 +02:00 |
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3b94f15bce
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E_diag
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2016-05-06 23:15:38 +02:00 |
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bb774c319f
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Separated PDMC and SRMC
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2016-05-03 21:10:25 +02:00 |
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2d269aa1fc
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Created pdmc_weight
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2016-05-03 09:15:43 +02:00 |
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b6b9a85cb2
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Added E_trial
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2016-05-03 09:01:05 +02:00 |
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54f2bae5f6
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Added operators on random variables
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2016-05-02 21:51:09 +02:00 |
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571df84d9d
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ZV energy
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2016-05-02 21:19:36 +02:00 |
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8cc2c6a24b
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Implemented ZV DMC
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2016-05-02 10:52:29 +02:00 |
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Anthony Scemama
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a95f908c5c
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Update README.md
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2016-04-08 14:41:14 +02:00 |
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05f5d463a6
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MO fitcusp renormalization was wrong
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2016-04-06 22:44:50 +02:00 |
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99c38c83f6
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Removed debugging print
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2016-04-05 12:07:02 +02:00 |
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0d5d317a85
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Corrected bug in walkers
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2016-04-05 11:52:04 +02:00 |
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3826062b88
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Less walkers traffic
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2016-04-05 00:48:37 +02:00 |
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321c969b0e
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Repaired ocaml installation
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2016-03-29 15:58:12 +02:00 |
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9178b51733
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Merge branch 'develop'
message to explain why this merge is necessary,
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2016-03-29 15:25:51 +02:00 |
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6f3ac7fa29
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Better prepare_walkers
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2016-03-29 15:20:03 +02:00 |
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22cadde5a1
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Merge branch 'hotfix/norm' into develop
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2016-03-28 15:42:48 +02:00 |
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e791273547
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Merge branch 'hotfix/norm'
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2016-03-28 15:42:36 +02:00 |
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886b041c03
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Removed normalization of the AOs
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2016-03-28 15:42:24 +02:00 |
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Anthony Scemama
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b8f36ded55
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Merge pull request #2 from scemama/develop
Merge develop branch
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2016-03-17 16:01:17 +01:00 |
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756f2ccea4
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Added Rousset FKMC algorithm
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2016-03-17 15:56:24 +01:00 |
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194b1f750c
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Changed norm of MOs when the fitcusp is used
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2016-03-17 15:41:47 +01:00 |
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