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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
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2016-12-02 12:07:19 +01:00 |
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07b48ef2f7
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Updated install scripts
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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
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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
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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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
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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
|
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
|
2016-11-22 12:55:42 +01:00 |
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f326801e56
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Fixed mrcepa0_general.irp.f
|
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 |
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f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
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7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
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ebcbcd8d35
|
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
|
Bug in MRSC2
|
2016-11-20 22:14:06 +01:00 |
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fe11f2bace
|
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
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
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5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
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278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
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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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|
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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 |
|
|
|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
