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87109fb96b
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Fixed EZFIO
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2019-02-05 21:59:26 +01:00 |
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9d1ab2848d
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Fixed linear-dep threshold
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2018-01-08 18:26:51 +01:00 |
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b88a0eac78
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Removed output variables
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2018-01-05 14:38:32 +00:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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2dea5ea1af
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Indentation
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2017-11-29 13:56:48 +01:00 |
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c476aa1159
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MPI with I/O
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2017-11-28 14:20:17 +01:00 |
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1a5a4d5ff2
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Introduced MPI for EZFIO accesses
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2017-11-28 01:05:28 +01:00 |
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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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676aea2dfd
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Fixed ao_ortho_canonical
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2017-07-05 13:00:19 +02:00 |
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fea4176820
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save
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2017-07-03 15:31:03 +02:00 |
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c2cbe390e1
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Fixed ddcc1a5
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2017-06-26 20:59:59 +02:00 |
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5f357ee68b
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Working on Slater dressing
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2017-06-26 18:11:49 +02:00 |
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7eb7e2134a
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Working on dressing
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2017-06-20 19:26:14 +02:00 |
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22e08fa6d6
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Fixed bug
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2017-06-19 11:14:03 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +02:00 |
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e986a3cd44
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Introduced mo_class in EZFIO
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2017-06-13 12:20:55 +02:00 |
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d56c998b2a
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Merge branch 'master' of github.com:pfloos/quantum_package into titou
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2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
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2017-06-02 14:56:34 +02:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
|
Emmanuel Giner
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63b59f7d30
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med
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2017-04-14 19:10:18 +02:00 |
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Emmanuel Giner
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04bb08be96
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mend
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2017-04-14 19:09:50 +02:00 |
|
Emmanuel Giner
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b0a3c73b89
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fixed the factor 2 in lebedev
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2017-04-13 18:32:14 +02:00 |
|
Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
|
Emmanuel Giner
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dab0f90731
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beginning to debug dft
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2017-04-13 14:55:10 +02:00 |
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11aeaa91c7
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Removed integer*2
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2017-04-12 19:50:56 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
|
Emmanuel Giner
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65a7de3182
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minor modifs
mend
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2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
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6e91ca9104
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minor modifs
mend
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2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
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89ae9650aa
|
minor changes
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2017-03-24 22:31:06 +01:00 |
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767906a051
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Localized MOs
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2017-03-20 12:11:54 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
|
Emmanuel Giner
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8aebbd02cc
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New PT2 with dressed matrix is working on H2
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2016-08-30 14:10:52 +02:00 |
|
Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
|
Emmanuel Giner
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74f465be90
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two bod is ok
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2016-04-17 22:25:25 +02:00 |
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4dda44e324
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Added swap_mos program
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2016-04-04 12:43:50 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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647d4ad6de
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Corrected bug with sperical guess
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2016-02-04 23:33:40 +01:00 |
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6e6a8ac82a
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Corrected bug in spherical guess MOs
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2016-02-04 10:56:39 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +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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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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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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