Yann Garniron
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e93cd9cf32
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results given during iteration
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2017-01-16 14:05:24 +01:00 |
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89154c665a
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Merge branch 'garniron-master' into develop
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2017-01-13 13:20:26 +01:00 |
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252e604e7b
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Dos2Unix
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2017-01-13 13:18:59 +01:00 |
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Yann Garniron
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4908a68983
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fixed fragmentation
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2017-01-13 08:15:36 +01:00 |
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Yann Garniron
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28f1c57697
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removed single selection
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2017-01-12 17:34:42 +01:00 |
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Yann Garniron
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414a798168
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merge with MASTER
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2017-01-12 16:48:34 +01:00 |
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Yann Garniron
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9e11ebdc72
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
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2017-01-12 16:19:39 +01:00 |
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Yann Garniron
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c525fddf44
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forgot file
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2017-01-12 15:46:10 +01:00 |
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Yann Garniron
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fb1fa1af38
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hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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Yann Garniron
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6881056eaf
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pt2 slave
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2017-01-05 15:27:05 +01:00 |
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Yann Garniron
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5f21ec66e2
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working
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2017-01-04 14:44:18 +01:00 |
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Yann Garniron
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d1e52144d3
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bias at long runtime
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2017-01-04 13:41:37 +01:00 |
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Yann Garniron
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e1d014aa41
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init
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2017-01-04 10:06:41 +01:00 |
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0ef200d6b1
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Forgot files
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2016-12-29 22:11:17 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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fb5432abe0
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Better target_pt2_ratio_zmq
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2016-12-26 19:02:53 +01:00 |
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956c1e4680
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target_pt2_ratio_zmq
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2016-12-26 17:38:26 +01:00 |
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8cbe460f17
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Introduces PT2max ZMQ
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2016-12-26 17:11:44 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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fcf621e5e0
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Removed comments
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2016-12-13 09:41:41 +01:00 |
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348032f200
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Solved MRPT_Utils problem
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2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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c07fa3ad36
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-12-12 14:24:39 +01:00 |
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05539f8a66
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Merge branch 'develop'
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2016-12-12 14:24:05 +01:00 |
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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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2077a310db
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Merge branch 'develop'
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2016-12-12 12:24:02 +01:00 |
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f2719e33f5
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Fixed mrcc=2
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2016-12-12 12:16:56 +01:00 |
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b9255c1a51
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Minor changes
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2016-12-09 15:52:55 +01:00 |
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ee29506352
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Accelerated amplitudes
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2016-12-08 22:57:31 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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cde801f276
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Added missing file
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2016-12-02 13:24:58 +01:00 |
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366b0b66c2
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Updated travis script
|
2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
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d45d53be71
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Trying Multi-state
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2016-12-01 16:28:56 +01:00 |
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f9fce87440
|
Removed radomization
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2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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222497d6ed
|
Fixed Travis
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2016-11-30 18:53:13 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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afcac055ca
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Merge branch 'develop'
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2016-11-30 17:12:46 +01:00 |
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3ac00cc410
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Merge branch 'master' into develop
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2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
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2016-11-30 17:02:28 +01:00 |
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13c1b5d47c
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Restored symmetrization
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2016-11-30 11:32:40 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +01:00 |
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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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f326801e56
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Fixed mrcepa0_general.irp.f
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2016-11-21 23:31:28 +01:00 |
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94d7aed238
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Changed symmetrization of H_mrcc
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2016-11-21 23:17:43 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
Yann Garniron
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aebc386a3e
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removed selection_single
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2016-11-21 13:45:32 +01:00 |
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f2fdcb379d
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Single state diagonalization in MRCC
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2016-11-20 22:55:10 +01:00 |
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7f9d19346e
|
Fixed compilation
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2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-20 22:45:11 +01:00 |
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92c954143c
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Bug in MRSC2
|
2016-11-20 22:14:06 +01:00 |
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fe11f2bace
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Improved state following
|
2016-11-19 00:39:02 +01:00 |
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9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
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1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
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38c6fc7bb8
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Implemented dressed S2 matrix
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2016-11-18 19:17:34 +01:00 |
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5e3201cea9
|
Removed spin contaminants of Davidson
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2016-11-18 15:06:33 +01:00 |
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278c961c0f
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Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
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3407b6df85
|
Resized array energy
|
2016-11-16 21:28:10 +01:00 |
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13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +01:00 |
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6c452bb63a
|
Fixed selection slave
|
2016-11-16 15:18:24 +01:00 |
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|
ba04ee0170
|
Added selection_cassd_slave
|
2016-11-16 14:52:12 +01:00 |
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|
4ab7c939e9
|
Better load balancing in fci and cassd
|
2016-11-16 14:00:51 +01:00 |
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53b8ef203f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-15 18:40:11 +01:00 |
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508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
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|
83ff5065b9
|
Corrected bug in CAS_SD
|
2016-11-15 17:40:14 +01:00 |
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b13e351f59
|
Fixed MRCC
|
2016-11-15 11:35:15 +01:00 |
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ee658adeb7
|
State following in MRCC
|
2016-11-15 11:24:58 +01:00 |
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c366c201eb
|
Corrected bug for multi-state MRCC
|
2016-11-15 10:32:57 +01:00 |
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|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
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|
9a9c5037bb
|
Fixed tests
|
2016-11-14 20:43:42 +01:00 |
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|
2b86f75527
|
Fixed travis tests
|
2016-11-14 19:56:54 +01:00 |
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40d5274dae
|
logical comparisons with .eqv.
|
2016-11-14 19:33:17 +01:00 |
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5e99f335ba
|
Forgot file
|
2016-11-14 17:58:21 +01:00 |
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9dcc0ba7d9
|
Forgot file
|
2016-11-14 17:55:33 +01:00 |
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|
576d4df3fb
|
Forgot file
|
2016-11-14 17:49:22 +01:00 |
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|
1de1e540fe
|
Forgot file
|
2016-11-14 17:48:46 +01:00 |
|
|
5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
|
|
8ef4332406
|
Introduced CASSD ZMQ
|
2016-11-14 15:50:28 +01:00 |
|
|
b51cfbcfbe
|
Forgot file
|
2016-11-11 23:42:59 +01:00 |
|
|
b97ca19a8c
|
Made MRPT_Utils a core module
|
2016-11-11 23:12:48 +01:00 |
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|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
b0497c6594
|
Updated FCI for S2 eig
|
2016-11-10 14:42:41 +01:00 |
|
|
b49fd6280d
|
Moved threshold_perturbation_pt2
|
2016-11-10 14:24:54 +01:00 |
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|
57632c6d87
|
Added lambda_type=2
|
2016-11-10 13:37:39 +01:00 |
|
|
76a0d69d3b
|
Removed S2 in MRCC
|
2016-11-10 13:30:41 +01:00 |
|
|
12d3c31b48
|
Version with S2A in MRCC. Broken
|
2016-11-10 13:27:06 +01:00 |
|
|
5c56e066fc
|
MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
|
|
2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
|
|
2d1f40cae7
|
Better convergence of MRCC
|
2016-11-08 23:03:11 +01:00 |
|
|
7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
|
|
ea36e3aa28
|
Cleaned MRPT
|
2016-11-04 22:31:55 +01:00 |
|