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adc95a3678
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Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
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2016-01-04 10:18:09 +01:00 |
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a38290cce4
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Deterministic selection
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2016-01-04 10:11:40 +01:00 |
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97a966df04
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Threshold in MO transformation
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2016-01-02 22:04:24 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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26cc06de49
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Renamed cisd_selection in cisd_selected
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2016-01-02 21:59:03 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
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2016-01-02 21:45:28 +01:00 |
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TApplencourt
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e7b2a9377c
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Set new test value
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2015-12-15 16:26:47 +01:00 |
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TApplencourt
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6992c933ae
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Lower the precision
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2015-12-14 08:50:00 +01:00 |
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TApplencourt
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3e0b2b5827
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QP module
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2015-12-14 08:31:44 +01:00 |
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TApplencourt
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86828cc6d6
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Add bats
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2015-12-14 08:17:55 +01:00 |
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TApplencourt
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97cc7e66e0
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Fix head in configure
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2015-12-14 08:16:13 +01:00 |
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TApplencourt
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229b7c5bb2
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Fix travis
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2015-12-14 08:14:06 +01:00 |
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TApplencourt
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c02a7ca735
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Fix travil
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2015-12-14 08:13:16 +01:00 |
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6cd35b90bf
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thr
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2015-12-11 15:32:05 +01:00 |
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77adda256a
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Repaired Download in travis
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2015-12-11 15:11:43 +01:00 |
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9c94916ad1
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Print error in configure for travis
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2015-12-11 15:09:19 +01:00 |
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ffaa461afc
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Added thresh to constants
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2015-12-11 14:52:29 +01:00 |
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c2063fb722
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Fixed f77zmq.h in configure
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2015-12-11 14:40:13 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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204984bdd8
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Fixed AO integrals (reliable socket)
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2015-12-09 23:20:34 +01:00 |
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9661db8cf8
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Updated bitmasks when the number of MOs is < ao_num
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2015-12-09 21:21:03 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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6025113cbc
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Canonical orthonormalization
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2015-12-09 10:18:12 +01:00 |
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fe2531a5dd
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Add SVD in natural orbitals
Conflicts:
src/Utils/LinearAlgebra.irp.f
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2015-12-08 15:44:09 +01:00 |
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b39ae633a4
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1.d-4 threshold in orthonormalization
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2015-12-08 15:43:36 +01:00 |
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72925c9857
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touch only if executable
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2015-12-08 15:03:56 +01:00 |
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f51269dd79
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Corrected date in Git.ml
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2015-12-08 14:40:23 +01:00 |
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e85a5927a1
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Natural orbitals using SVD
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2015-12-08 13:24:43 +01:00 |
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e27a7ccec1
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touch only if executable
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2015-12-08 12:23:03 +01:00 |
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cdb7f35e48
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tput sgr0 after vim
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2015-12-08 12:21:05 +01:00 |
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88205e0b25
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Added Git.ml generation in ocaml
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2015-12-08 11:39:24 +01:00 |
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e223b1b7e4
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Add ZMQ before ocaml install
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2015-12-08 11:31:02 +01:00 |
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7f65192e68
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Added ZMQ in ocaml installation
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2015-12-07 22:26:42 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +01:00 |
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989b087f59
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Merge lpqsv26:/home/caffarel/quantum_package
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2015-12-04 20:08:25 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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cdf11866c4
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Created task server in ocaml
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2015-12-03 23:51:10 +01:00 |
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Anthony Scemama
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e6d9cd894a
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Merge pull request #122 from garniron/master
bug in MRCC_dress
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2015-12-02 16:09:13 +01:00 |
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Yann Garniron
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27748e81d5
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some cleaning in MRCC_dress
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2015-12-02 12:25:50 +01:00 |
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garniron
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3d98477522
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Merge pull request #6 from LCPQ/master
merge with LCPQ
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2015-12-02 12:21:45 +01:00 |
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Yann Garniron
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280d81deed
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bug in MRCC_dress
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2015-12-02 11:59:01 +01:00 |
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3a4b41257f
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Transposed arrays for pseudos
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2015-12-02 00:32:04 +01:00 |
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408862dc1b
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Exists -> exist
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2015-12-01 23:16:04 +01:00 |
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199d7ae0d8
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Save wavefunction in CISD
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2015-12-01 23:07:29 +01:00 |
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2ea2bf2e36
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Save wavefunction in CISD
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2015-12-01 23:06:52 +01:00 |
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Anthony Scemama
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61ba61060d
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Merge pull request #121 from scemama/master
AO Integrals with ZeroMQ
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2015-12-01 16:58:45 +01:00 |
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cf12806fc7
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Forgot file
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2015-12-01 16:45:41 +01:00 |
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94cf7c2b32
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AO integrals with ZeroMQ
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2015-12-01 16:32:01 +01:00 |
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665638ebc0
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configure OK with ZeroMQ
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2015-12-01 12:34:24 +01:00 |
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4f3c07f54e
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LinearAlgebra
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2015-11-30 20:57:41 +01:00 |
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