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ff391db161
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mmap seems OK
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2016-06-16 12:47:08 +02:00 |
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ac40124ac6
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Move mmap.f90
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2016-06-15 14:23:19 +02:00 |
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39366f7ec1
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mmap works for integrals
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2016-06-14 13:59:05 +02:00 |
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6dbbd976cf
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Dressed dmc
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2016-06-13 10:29:47 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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16ac743aac
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OpenMP lock bug
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2016-06-06 09:31:51 +02:00 |
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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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caa3e3f6a6
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Added nuclear repulsion
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2016-05-30 01:37:08 +02:00 |
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3eaec55215
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Forgot file
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2016-05-30 00:42:39 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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3f2f870281
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ZMQ socket options
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2016-05-26 12:12:43 +02:00 |
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08e557dac4
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Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
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1354ab86fb
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Optim MRCC + davidson
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2016-05-02 17:06:18 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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ac58cfd0ce
|
Forgot files
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2016-04-11 10:48:36 +02:00 |
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0821e76995
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Extract CAS
|
2016-04-11 10:39:27 +02:00 |
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3298edad85
|
Removed normalization of psi_ref in lambda_MRCC
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2016-04-07 10:55:21 +02:00 |
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b4b8a01be3
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Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
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a871bc451b
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Merge branch 'master' into develop
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2016-04-04 11:03:31 +02:00 |
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d20c63f0fe
|
Forgot H_apply
|
2016-04-01 23:46:24 +02:00 |
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27b7c34106
|
MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
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dd8647d5aa
|
Introduced provider for psi_ref_coef_normalized
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2016-04-01 01:32:23 +02:00 |
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3b2735886e
|
Test in lambda
|
2016-04-01 00:05:44 +02:00 |
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1ae3e9b5f4
|
Official Lambda_MRCC
|
2016-03-31 16:48:23 +02:00 |
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39d4186d28
|
Removed extra MRCC iteration
|
2016-03-31 11:51:25 +02:00 |
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2cd7922b81
|
changed lambda mrcc
|
2016-03-31 10:59:46 +02:00 |
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c05bbc8758
|
Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
|
2016-03-31 10:51:09 +02:00 |
|
Yann Garniron
|
1469822e94
|
corrected bug in MRCC
|
2016-03-31 10:40:39 +02:00 |
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71e7c51608
|
Added mrcc_noiter
|
2016-03-30 21:34:53 +02:00 |
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a196526f8c
|
Improved MRCC
|
2016-03-30 21:33:38 +02:00 |
|
Yann Garniron
|
c7de30e580
|
microlist for MRCC
|
2016-03-30 17:37:22 +02:00 |
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7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
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c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
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a6911ff85b
|
Fixed compilation
|
2016-03-29 21:16:40 +02:00 |
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37f091845c
|
Updated lambda MRCC
|
2016-03-29 14:13:02 +02:00 |
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57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
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d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Thomas Applencourt
|
7613488976
|
Merge pull request #38 from scemama/master
Good
|
2016-03-07 20:33:50 +01:00 |
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|
|
6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
92094534e2
|
Fix qmc pack converter
|
2016-03-07 10:51:11 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
54a001743b
|
qmcpack Transform +/- -> 10
|
2016-03-01 15:42:16 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
|
Thomas Applencourt
|
3f38c8a81c
|
It seem the Second 64 is always 0 in psi_det
|
2016-02-26 17:07:36 +01:00 |
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