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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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a78852b96a
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Corrected bug in Slater rules (64th MO)
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2016-01-25 22:17:55 +01:00 |
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4696e3d5a9
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Pseudo in OCaml
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2016-01-25 15:44:15 +01:00 |
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ef81bcb0b4
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Corrected
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2016-01-19 17:35:32 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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42613a384f
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install_ocaml.sh corrected
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2016-01-14 18:15:54 +01:00 |
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c2ae5bf131
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Renamed test in tests
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2016-01-14 17:12:37 +01:00 |
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391c7b3362
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source quantum_package.rc in travis
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2016-01-14 17:03:55 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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780cc7ec3c
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Removed annoying HBO test
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2016-01-05 02:00:20 +01:00 |
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a446273744
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More robust HBO FCI test
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2016-01-05 01:52:44 +01:00 |
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1db2f21b5e
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Removed -mavx in config/gfortran
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2016-01-05 01:46:07 +01:00 |
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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
|
2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
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389ad54e50
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forgot some deallocates
|
2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
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aa6d4c23a5
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cleaning
|
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
|
Changed default threshold for HF and davidson
|
2016-01-02 22:02:24 +01:00 |
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26cc06de49
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Renamed cisd_selection in cisd_selected
|
2016-01-02 21:59:03 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
|
2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
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16135a7248
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reduced RAM requirement
|
2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
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d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
e207c1d51a
|
subroutine merdge
|
2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
|
0ffefd2f75
|
microlist for is_connected_to
|
2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
|
97bc25183f
|
bug in idx_microlist
|
2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
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9a515ed0b6
|
better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
|
424682a7a1
|
apparently working microlist
|
2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
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786e2989d1
|
init microlist
|
2015-12-16 15:05:57 +01:00 |
|
TApplencourt
|
e7b2a9377c
|
Set new test value
|
2015-12-15 16:26:47 +01:00 |
|
TApplencourt
|
6992c933ae
|
Lower the precision
|
2015-12-14 08:50:00 +01:00 |
|
TApplencourt
|
3e0b2b5827
|
QP module
|
2015-12-14 08:31:44 +01:00 |
|
TApplencourt
|
86828cc6d6
|
Add bats
|
2015-12-14 08:17:55 +01:00 |
|
TApplencourt
|
97cc7e66e0
|
Fix head in configure
|
2015-12-14 08:16:13 +01:00 |
|
TApplencourt
|
229b7c5bb2
|
Fix travis
|
2015-12-14 08:14:06 +01:00 |
|
TApplencourt
|
c02a7ca735
|
Fix travil
|
2015-12-14 08:13:16 +01:00 |
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|
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6cd35b90bf
|
thr
|
2015-12-11 15:32:05 +01:00 |
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77adda256a
|
Repaired Download in travis
|
2015-12-11 15:11:43 +01:00 |
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9c94916ad1
|
Print error in configure for travis
|
2015-12-11 15:09:19 +01:00 |
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|
ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
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|
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c2063fb722
|
Fixed f77zmq.h in configure
|
2015-12-11 14:40:13 +01:00 |
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|
|
13857ccebe
|
Using normalized atomic basis functions now
|
2015-12-11 14:32:41 +01:00 |
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|
|
204984bdd8
|
Fixed AO integrals (reliable socket)
|
2015-12-09 23:20:34 +01:00 |
|
