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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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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +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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db87e1d3c4
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Removed GPI2
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2017-11-27 12:05:51 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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026383b429
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Fixed symlinks
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2017-10-09 09:46:46 +02:00 |
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08460ab6a4
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Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
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2017-09-26 17:33:13 +02:00 |
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f3501a2eda
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Added qp_find_pi_space.ml
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2017-09-19 18:59:32 +02:00 |
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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3764b2b45d
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Strating to remove Core
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2017-08-18 19:43:52 +02:00 |
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631ef5b54c
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Fixed GPI2
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2017-08-15 17:56:23 +02:00 |
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c44a660a97
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Fixed pseudo in gamess file
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2017-07-24 16:26:01 +02:00 |
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872ce460ab
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Added support for GPI2
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2017-07-21 03:34:07 +02:00 |
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bbb2c925b8
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Typo
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2017-07-11 07:18:59 +02:00 |
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14158742bf
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Review
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2017-06-19 09:42:52 +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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20e7a23ef7
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Fixed pseudos
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2017-05-24 15:24:51 +02:00 |
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TApplencourt
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414aa32463
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Add Read / Write for Nuclear Repulsion (usefull for PBC)
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2017-05-08 16:27:29 +00:00 |
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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 |
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Emmanuel Giner
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34ae353740
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Merge pull request #186 from eginer/master
merge with main branch
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2017-04-17 12:40:12 +02:00 |
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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 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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51cff0d890
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Truncate wave function with -ndet flag of qp_edit
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2017-04-12 13:15:44 +02:00 |
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4715857b07
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Pseudo is read from resultsFile
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2017-04-11 16:47:16 +02:00 |
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Thomas Applencourt
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a2eff07f97
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Fix #185 (Graphviz API / Python 2.6)
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2017-04-05 12:07:23 -05:00 |
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Emmanuel Giner
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f188250b24
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merged files
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2017-03-20 16:34:57 +01:00 |
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Thomas Applencourt
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b725005c43
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Remove irpf90.make in dependency
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2017-01-26 07:59:28 -06:00 |
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Thomas Applencourt
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6185049a20
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Merge branch 'master' into master
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2017-01-19 16:10:32 -06:00 |
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Thomas Applencourt
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f69d458ab6
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Update module_handler.py
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2017-01-19 16:03:57 -06:00 |
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Emmanuel Giner
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8c6bb03a23
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Fixed the perturbation with psi_ref instead of psi_det
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2016-11-25 23:07:45 +01:00 |
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Thomas Applencourt
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16f43222f2
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:47:43 -06:00 |
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Thomas Applencourt
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2dc3eea92b
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Update qp_convert_output_to_ezfio.py
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2016-11-17 10:32:36 -06:00 |
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TApplencourt
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90418ec728
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Working pseudo
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2016-11-08 15:29:35 -06:00 |
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TApplencourt
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be6cef694c
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Add pseudo to qp_convert
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2016-11-08 11:40:55 -06:00 |
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af2780860e
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Removed s2_eig -> Bug
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2016-11-04 23:44:14 +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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c2ccbad730
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Repaired broken tests
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2016-10-06 17:00:20 +02:00 |
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c5501ef1f9
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Include S^2 inside davidson
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2016-09-27 15:55:38 +02:00 |
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a30a00bab9
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Moved n_states_diag
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2016-09-25 23:28:25 +02:00 |
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18ff53e063
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Improved diagonalization
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2016-09-23 14:23:03 +02:00 |
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9c50e4de2e
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Optimized ninja
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2016-09-23 10:01:26 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
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2016-09-09 19:31:30 +02:00 |
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Emmanuel Giner
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6ebeae0a10
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MRPT2 new with separated classes
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2016-08-30 18:10:44 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
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