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06da1680a3
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Better S2 selection
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2018-11-28 23:47:43 +01:00 |
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82bcffa364
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Fixed non-converging davidson
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2018-11-28 22:35:00 +01:00 |
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8ee025602e
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Limit number of selected dets
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2018-11-28 16:50:16 +01:00 |
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8f294a6b80
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More verbose ZMQ errors
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2018-11-28 11:03:10 +01:00 |
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b6adf449a4
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gitignore
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2018-11-28 09:50:39 +01:00 |
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05aee6b8a8
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-11-28 09:36:38 +01:00 |
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abcf5e0c4f
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-11-28 09:37:33 +01:00 |
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8186c4d93f
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gitignore
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2018-11-28 09:37:27 +01:00 |
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b280940974
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Updated davidson
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2018-11-27 14:01:06 +01:00 |
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1f0dcab9b7
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s2_eig
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2018-11-27 00:17:53 +01:00 |
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d7f7b8ca52
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Modified qp_export_as_tgz
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2018-11-26 23:05:14 +01:00 |
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2929828ae3
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Working on doc
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2018-11-26 13:45:32 +01:00 |
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b8d97dc5a5
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Working on doc
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2018-11-23 18:01:22 +01:00 |
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1ac2423571
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Working on doc
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2018-11-23 17:00:51 +01:00 |
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e251c2f147
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Fixed SOP
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2018-11-22 01:18:17 +01:00 |
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c78fde9523
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Fixed SOP
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2018-11-21 23:34:17 +01:00 |
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a77093577e
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Introduced SOP-PT
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2018-11-21 22:54:05 +01:00 |
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63aa16cc53
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Fixed qp_run PT2
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2018-11-21 21:01:28 +01:00 |
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ec35981925
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Better det search key
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2018-11-21 15:41:53 +01:00 |
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ec5b3a6863
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Accelerated remove_duplicates_in_psi_det
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2018-11-21 15:06:14 +01:00 |
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638af5195d
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working on remove_duplicates
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2018-11-21 14:33:43 +01:00 |
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cb4d11e379
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Trying to fix s2
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2018-11-21 13:05:54 +01:00 |
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1581ccf70a
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Changed default for distributed_davidson
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2018-11-21 12:58:20 +01:00 |
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57f2a5597a
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Using rPT2 for extrapolation
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2018-11-21 12:33:17 +01:00 |
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de90c8cec6
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Revert "Removed many WF reads"
This reverts commit 5e9cbd49ad.
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2018-11-21 10:39:25 +01:00 |
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5e9cbd49ad
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Removed many WF reads
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2018-11-21 10:38:55 +01:00 |
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f7dbd8702e
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Accelerated algorithm for S2
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2018-11-21 10:26:23 +01:00 |
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a8d6f9946b
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Fixed travis
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2018-11-20 16:01:08 +01:00 |
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8da4aeefa1
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Adjust /proc/*/oom_adj
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2018-11-20 14:38:13 +01:00 |
|
Anthony Scemama
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8f89e3d239
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Nocurl (#75)
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
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2018-11-20 11:33:07 +01:00 |
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437c9b53fb
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Accelerated S2
|
2018-11-20 02:25:16 +01:00 |
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145a8df810
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Fixed N_stated_diag_local bug
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2018-11-06 22:42:37 +01:00 |
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c7aa11c14c
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CITATION.cff
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2018-11-05 16:44:51 +01:00 |
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1956469e59
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HF convergence
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2018-10-30 18:14:22 +01:00 |
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b40e50a4a5
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Merge olympe:~/quantum_package
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2018-10-30 18:13:46 +01:00 |
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fb99b890b1
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Cleaning
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2018-10-30 17:35:37 +01:00 |
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e2ea95bd04
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Added MRPT_Utils
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2018-10-30 17:12:27 +01:00 |
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f313e5b740
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Improved HF convergence
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2018-10-30 16:00:33 +01:00 |
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69fa4dcbaa
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Merge branch 'master' of https://github.com/scemama/quantum_package
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2018-10-30 15:54:09 +01:00 |
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7487bf8bf2
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Fixed travis
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2018-10-30 10:02:06 +01:00 |
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30ee8c1ba3
|
print
|
2018-10-29 18:48:34 +01:00 |
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3730372ed9
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Changed default in level shift
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2018-10-29 18:38:09 +01:00 |
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cd943448a5
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Bug in variance
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2018-10-29 18:20:19 +01:00 |
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a24db77952
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Bug in variance/norm
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2018-10-29 18:00:45 +01:00 |
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955f2b0b02
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Changed default for level shift
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2018-10-29 17:53:56 +01:00 |
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0a7b363c7d
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Print
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2018-10-29 16:38:32 +01:00 |
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8274044a7c
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Check for duplicates in parallel
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2018-10-29 16:12:37 +01:00 |
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9a70059a11
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Added variance and norm of PT
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2018-10-29 14:35:29 +01:00 |
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fec8deb8e8
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Forgot NEED in Tools
|
2018-10-24 12:23:12 +02:00 |
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8983614ed0
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Fixed travis
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2018-10-23 22:46:05 +02:00 |
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bf0a68e9b1
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Fixed travis
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2018-10-19 17:43:12 +02:00 |
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ff37982d15
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A lot of cleaning
|
2018-10-19 17:08:38 +02:00 |
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5b6067ea2f
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Cleaning plugins
|
2018-10-19 11:32:58 +02:00 |
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1e0597dfee
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Fixed masks in MRCC
|
2018-10-17 20:06:39 +02:00 |
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a289df5503
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Updated OCaml
|
2018-10-17 19:27:58 +02:00 |
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bfa9fa8637
|
Cleaned one-electron integrals
|
2018-10-17 18:51:41 +02:00 |
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75790e6972
|
Fixed ao_overlap ezfio problem
|
2018-10-17 16:16:05 +02:00 |
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6566529ec4
|
1e integrals in EZFIO
|
2018-10-17 15:56:55 +02:00 |
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fc01113383
|
Fixed quicksort openmp
|
2018-10-15 14:49:08 +02:00 |
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b3d17a6479
|
Fixed quicksort openmp
|
2018-10-15 12:16:21 +02:00 |
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22b9eb4fb9
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Fixed bug related to ncache
|
2018-10-15 11:33:10 +02:00 |
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665ece19e5
|
Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-15 11:20:27 +02:00 |
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3a23f4933e
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FCIdump module updated from @eginer
|
2018-10-15 11:18:45 +02:00 |
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a016472d46
|
MonteCarlo in parallel
|
2018-10-13 00:17:45 +02:00 |
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74858cb943
|
Added initiator tasks
|
2018-10-12 12:15:37 +02:00 |
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8d5625b55d
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Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-10-05 23:05:04 +02:00 |
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fadb96856d
|
Retry with zmq_abort
|
2018-10-05 22:44:15 +02:00 |
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2a54a2e449
|
Improved sort
|
2018-10-05 10:15:53 +02:00 |
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b1473c57c0
|
Fix travis
|
2018-10-04 16:13:16 +02:00 |
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71264bb8fe
|
Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-04 16:12:33 +02:00 |
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62f60d049b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2018-10-04 13:49:40 +02:00 |
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40149c7daf
|
Improved parallel scaling of Davidson
|
2018-10-04 13:17:43 +02:00 |
|
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|
600512300c
|
Improved parallel scaling of Davidson
|
2018-10-04 01:35:24 +02:00 |
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|
|
152ba01c17
|
Optimized Davidson
|
2018-10-04 00:29:30 +02:00 |
|
|
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c688c057a8
|
Better scaling of Davidson
|
2018-10-03 22:44:26 +02:00 |
|
|
|
0a075913c1
|
openmp guided
|
2018-10-03 13:43:42 +02:00 |
|
|
|
b6bcff1ba2
|
Accelerated selection
|
2018-10-02 21:58:30 +02:00 |
|
|
|
271b004cfb
|
Fixed parallel SBK
|
2018-10-02 14:50:37 +02:00 |
|
|
|
8e74682fc5
|
changed default PT2 error
|
2018-09-29 01:34:28 +02:00 |
|
|
|
4bd3c9e275
|
Fixed MRCC_ZMQ
|
2018-09-29 00:43:31 +02:00 |
|
|
|
6de4260e17
|
MRCC fixed
|
2018-09-29 00:32:17 +02:00 |
|
|
|
db10fcceeb
|
Working on fix for MRCC but maybe broke ShiftedBk.
|
2018-09-28 19:21:55 +02:00 |
|
Yann Garniron
|
1d6de29c46
|
removed debug
|
2018-09-27 12:11:04 +02:00 |
|
Yann Garniron
|
e1c84a8b1c
|
thesis-like mrcc
|
2018-09-27 11:38:56 +02:00 |
|
|
|
7fc89d857e
|
Type errors
|
2018-09-25 16:08:00 +02:00 |
|
|
|
fb836d063e
|
Bug
|
2018-09-25 12:49:47 +02:00 |
|
|
|
4a48a6b94f
|
Fixed shiftedBk
|
2018-09-25 09:56:12 +02:00 |
|
|
|
2058af1af5
|
Memory control not needed on slaves
|
2018-09-23 22:27:41 +02:00 |
|
|
|
5e19eb4aaa
|
Fixed bug introduced in 98b2384d43
|
2018-09-21 11:13:38 +02:00 |
|
|
|
1139d31fbb
|
size(kind=8)
|
2018-09-21 10:43:30 +02:00 |
|
|
|
b529bf4f96
|
Merge branch 'master' of https://github.com/scemama/quantum_package
|
2018-09-21 10:05:11 +02:00 |
|
|
|
98b2384d43
|
Optimized S2
|
2018-09-21 10:02:55 +02:00 |
|
|
|
4308fa9a1f
|
Can diagonalize much larger spaces (ZMQ)
|
2018-09-19 15:52:13 +02:00 |
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|
|
b719eea821
|
Debug ZMQ
|
2018-09-19 12:40:17 +02:00 |
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|
|
52b5283fe6
|
Minor changes
|
2018-09-19 09:25:32 +02:00 |
|
|
|
fa7144ece6
|
Refinement of psi_generators
|
2018-09-17 14:43:39 +02:00 |
|
|
|
5c769d531c
|
Fixed bug in truncate_wf
|
2018-09-14 19:07:55 +02:00 |
|
|
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b292a4e4e5
|
Truncate eigenfnuction of S^2
|
2018-09-14 18:08:19 +02:00 |
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|
|
0b64d752b7
|
Fixed too large stack
|
2018-09-14 16:54:09 +02:00 |
|
|
|
06ffc784eb
|
Fixed sBk
|
2018-09-14 15:51:09 +02:00 |
|
