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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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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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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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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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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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caf22663b5
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Changed sexplib.syntax to pa_sexp_conv
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2016-03-17 15:32:17 +01:00 |
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1df8e21ee8
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Random port
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2016-03-17 15:27:31 +01:00 |
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58b58acf45
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Storing PID in tmpdir
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2016-03-05 00:25:39 +01:00 |
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b66cddbe4d
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Cleaning after Ctrl-C
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2016-03-03 13:57:33 +01:00 |
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453a29d607
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Try except to clean tmpdir
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2016-03-03 13:39:06 +01:00 |
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517fd0898c
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Merge branch 'master' into develop
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2016-02-19 11:22:23 +01:00 |
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c85f1113d6
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Merge branch 'master' of github.com:scemama/qmcchem
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2016-02-19 11:20:56 +01:00 |
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654579b953
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Added range in qmcchem_result
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2016-02-19 11:20:34 +01:00 |
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591f0306ea
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Deterministic ZMQ ports
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2016-02-05 00:41:10 +01:00 |
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9b34e07283
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Added md5 update
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2016-01-31 00:29:36 +01:00 |
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1a21f891e3
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Merge branch 'release/v1.0.0'
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2016-01-29 21:33:21 +01:00 |
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010c3374a4
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Lagrange interpolation in pseudo
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2016-01-29 19:17:29 +01:00 |
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e695acaa7d
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Issue #1
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2016-01-26 15:41:21 +01:00 |
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f8613a1d64
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README
|
2016-01-22 15:01:33 +01:00 |
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9b57a480bf
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Fixed issue #1
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2016-01-22 11:14:41 +01:00 |
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ec7fcc9896
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Corrected install download command
|
2016-01-21 01:28:04 +01:00 |
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0bb99ed8db
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SRMC acceleration
|
2016-01-19 00:21:13 +01:00 |
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