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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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0c0e5aa366
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Fixed travis
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2018-10-30 14:00:38 +01:00 |
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a052dba7f2
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Fixed travis
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2018-10-30 12:08:39 +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
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print
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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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bf68146dc5
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make_binary.sh
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2018-10-29 16:36:09 +01:00 |
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9f756a51bd
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make_static
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2018-10-29 16:29:40 +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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7a0a14854a
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Modified build_static
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2018-10-24 18:36:39 +02:00 |
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fec8deb8e8
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Forgot NEED in Tools
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2018-10-24 12:23:12 +02:00 |
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cadb6a74dc
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Minor change in static
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2018-10-24 12:14:49 +02:00 |
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08ab6fab22
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Fixed travis
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2018-10-23 23:49:12 +02:00 |
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9b1fa6a2fe
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User's guide
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2018-10-23 23:43:28 +02:00 |
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bc01ff40d7
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User's guide
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2018-10-23 23:37:51 +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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f9d4a0e647
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Added requirements for RTD
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2018-10-23 01:33:26 +02:00 |
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47d625df3b
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Doc: Started Programming
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2018-10-23 01:19:44 +02:00 |
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1c6991b323
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Doc: Benchmarks
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2018-10-23 01:13:32 +02:00 |
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d40f7d1568
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Forgot file
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2018-10-22 23:35:05 +02:00 |
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ffed848fa1
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References
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2018-10-19 18:37:58 +02:00 |
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c5fa0bfa31
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Added references
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2018-10-19 18:20:26 +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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db97464c1e
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-10-19 17:09:03 +02:00 |
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ff37982d15
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A lot of cleaning
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2018-10-19 17:08:38 +02:00 |
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Anthony Scemama
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d896285b73
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Set theme jekyll-theme-modernist
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2018-10-19 17:02:13 +02:00 |
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5b6067ea2f
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Cleaning plugins
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2018-10-19 11:32:58 +02:00 |
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030ce60c31
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Start writing documentation for ReadTheDocs.
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2018-10-19 01:06:18 +02:00 |
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996bb68684
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Conlict with python decorator package
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2018-10-18 11:16:52 +02:00 |
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1e0597dfee
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Fixed masks in MRCC
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2018-10-17 20:06:39 +02:00 |
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ec0db34ce5
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OCaml version
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2018-10-17 19:33:45 +02:00 |
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a289df5503
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Updated OCaml
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2018-10-17 19:27:58 +02:00 |
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bfa9fa8637
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Cleaned one-electron integrals
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2018-10-17 18:51:41 +02:00 |
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75790e6972
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Fixed ao_overlap ezfio problem
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2018-10-17 16:16:05 +02:00 |
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6566529ec4
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1e integrals in EZFIO
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2018-10-17 15:56:55 +02:00 |
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ee13470949
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2RDM
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2018-10-16 16:40:04 +02:00 |
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e2b4b1f58d
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Init lindex=0
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2018-10-15 19:04:05 +02:00 |
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fc01113383
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Fixed quicksort openmp
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2018-10-15 14:49:08 +02:00 |
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b3d17a6479
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Fixed quicksort openmp
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2018-10-15 12:16:21 +02:00 |
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22b9eb4fb9
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Fixed bug related to ncache
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2018-10-15 11:33:10 +02:00 |
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