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c07b0381b7
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Acceleration of Davidson for Nint>1
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2016-12-06 11:31:15 +01:00 |
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e6c8cf2e25
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Merge branch 'master' into develop
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2016-12-05 09:40:42 +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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cc66ed86db
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Minor changes
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2016-12-03 18:58:07 +01:00 |
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33ee115062
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Removed gmp and zarith dependencies by forcing cryptokit 1.10
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2016-12-02 16:20:02 +01:00 |
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073cce6150
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-12-02 16:17:27 +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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8ac3771c64
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Fixed install_ocaml.sh
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2016-12-02 12:47:25 +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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Anthony Scemama
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d1e89b94a1
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Update README.md
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2016-12-02 11:09:48 +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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3924fdc4b0
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-12-01 09:49:07 +01:00 |
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e6db22dfd7
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Fixed travis
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2016-12-01 09:46:36 +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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f186827ee7
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Tests can run for 10min
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2016-11-30 19:46:59 +01:00 |
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a444967089
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Added -v to test
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2016-11-30 19:23:14 +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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184d145cf5
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-30 17:12:24 +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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3aa10822b5
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protect itermax
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2016-11-23 22:27:10 +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
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Improved convergence of multi-state
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2016-11-21 21:25:38 +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
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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
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2016-11-20 22:14:06 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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8c93d3b1a8
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State following seems to work
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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
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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
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2016-11-17 23:28:37 +01:00 |
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816abadda8
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Bug in random number
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2016-11-16 22:08:43 +01:00 |
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3407b6df85
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Resized array energy
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2016-11-16 21:28:10 +01:00 |
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13f2c5d5a9
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Removed state-following in MRCC
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2016-11-16 20:37:13 +01:00 |
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