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387b891bfc
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Merge branch 'garniron-microlist'
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2016-01-05 01:38:45 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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cb896093da
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Test GCC version fixed
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2016-01-05 01:17:30 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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2c5360a8ee
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Merge branch 'TApplencourt-master'
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2016-01-04 10:18:30 +01:00 |
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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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Yann Garniron
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389ad54e50
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forgot some deallocates
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2016-01-03 10:14:43 +01:00 |
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Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +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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Yann Garniron
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16135a7248
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reduced RAM requirement
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2016-01-01 11:47:17 +01:00 |
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Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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e207c1d51a
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subroutine merdge
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2015-12-18 16:19:09 +01:00 |
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Yann Garniron
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fa8c502cf6
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reversed order of is_in_wavefunction and is_connected_to
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2015-12-18 14:39:44 +01:00 |
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Yann Garniron
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0ffefd2f75
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microlist for is_connected_to
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2015-12-18 14:29:45 +01:00 |
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Yann Garniron
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97bc25183f
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bug in idx_microlist
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2015-12-18 13:40:03 +01:00 |
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Yann Garniron
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9c61d72fe8
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generate_h_apply buffer size_max 256->2048
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2015-12-18 12:10:33 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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Yann Garniron
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57dbad99c3
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useless minilist computation
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2015-12-18 08:33:16 +01:00 |
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Yann Garniron
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9ae198d845
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bug in H_apply
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2015-12-17 23:32:30 +01:00 |
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Yann Garniron
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9a515ed0b6
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better microlist
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2015-12-17 22:06:57 +01:00 |
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Yann Garniron
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424682a7a1
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apparently working microlist
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2015-12-16 16:41:22 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +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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