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9e88e7f0de
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Put davdison_sze_max in EZFIO
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2016-11-16 13:43:59 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +01:00 |
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53b8ef203f
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-15 18:40:11 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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83ff5065b9
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Corrected bug in CAS_SD
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2016-11-15 17:40:14 +01:00 |
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b13e351f59
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Fixed MRCC
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2016-11-15 11:35:15 +01:00 |
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ee658adeb7
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State following in MRCC
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2016-11-15 11:24:58 +01:00 |
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c366c201eb
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Corrected bug for multi-state MRCC
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2016-11-15 10:32:57 +01:00 |
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80d0a9420e
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Corrected some bugs in MRCC
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2016-11-14 23:57:23 +01:00 |
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9a9c5037bb
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Fixed tests
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2016-11-14 20:43:42 +01:00 |
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2b6a0b6c65
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Added travis.cfg
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2016-11-14 20:07:04 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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40d5274dae
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logical comparisons with .eqv.
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2016-11-14 19:33:17 +01:00 |
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ecd9ffd48d
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Removed QP_TASK_DEBUG in tests
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2016-11-14 19:19:00 +01:00 |
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4bd6cdee23
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Updated tests
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2016-11-14 18:55:20 +01:00 |
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5e99f335ba
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Forgot file
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2016-11-14 17:58:21 +01:00 |
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9dcc0ba7d9
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Forgot file
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2016-11-14 17:55:33 +01:00 |
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576d4df3fb
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Forgot file
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2016-11-14 17:49:22 +01:00 |
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1de1e540fe
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Forgot file
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2016-11-14 17:48:46 +01:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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7f89938ff2
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Merge branch 'feature/cassd' into develop
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2016-11-14 15:51:09 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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23e5036718
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Better parallelization of Davidson
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2016-11-14 13:33:36 +01:00 |
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b51cfbcfbe
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Forgot file
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2016-11-11 23:42:59 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
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2016-11-11 23:12:48 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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b49fd6280d
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Moved threshold_perturbation_pt2
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2016-11-10 14:24:54 +01:00 |
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57632c6d87
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Added lambda_type=2
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2016-11-10 13:37:39 +01:00 |
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76a0d69d3b
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Removed S2 in MRCC
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2016-11-10 13:30:41 +01:00 |
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12d3c31b48
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Version with S2A in MRCC. Broken
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2016-11-10 13:27:06 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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2a2e099bca
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Cleaned MRCC
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2016-11-09 15:50:51 +01:00 |
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2d1f40cae7
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Better convergence of MRCC
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2016-11-08 23:03:11 +01:00 |
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TApplencourt
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90418ec728
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Working pseudo
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2016-11-08 15:29:35 -06:00 |
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TApplencourt
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be6cef694c
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Add pseudo to qp_convert
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2016-11-08 11:40:55 -06:00 |
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9bfe41aa87
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:26 +01:00 |
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6ec786418a
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 17:04:12 +01:00 |
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fd23ba1554
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-08 16:59:41 +01:00 |
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a1a2d88826
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Removed ZMQ parallelization in Davidson
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2016-11-08 16:59:29 +01:00 |
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ee4e3eaa8e
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Fixed make_s2_eigenfunction
|
2016-11-08 12:46:47 +01:00 |
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8649425188
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Fixed make_s2_eigenfunction
|
2016-11-08 12:05:07 +01:00 |
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7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
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af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
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4cd2976678
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Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
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ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|
Thomas Applencourt
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f0c30cc7f2
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Update qp_convert_qmcpack_to_ezfio.py
|
2016-11-04 16:00:47 -05:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
|
2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
|
2016-11-04 18:39:36 +01:00 |
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6f075d8c37
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Repaired map_integrals
|
2016-11-04 18:08:20 +01:00 |
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