Anthony Scemama
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e5c668deef
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Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
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2016-02-18 18:06:39 +01:00 |
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Emmanuel Giner
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
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Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
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2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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286ca3b61c
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corrected problem in cas_s_selected because of the connected_to_ref_by_mono
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2016-02-17 17:18:48 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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cc71d6f83d
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Added OVB_effective_Hamiltonian
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2016-02-17 12:22:45 +01:00 |
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Thomas Applencourt
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6b8ef16d0a
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Merge pull request #146 from eginer/master
add the OVB analysis and the mulliken and hyperfine coupling constants
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2016-02-17 12:12:33 +01:00 |
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Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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Emmanuel Giner
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0b60c76656
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Merge pull request #145 from eginer/master
Added the diagonalize_s2 option
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2016-02-16 18:07:15 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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Emmanuel Giner
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5720769291
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Merge pull request #144 from eginer/master
added tests for all_1h_1p
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2016-02-16 13:07:45 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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Emmanuel Giner
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edd98629d8
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Merge pull request #143 from eginer/master
Added H_apply.irp.f in All_singles
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2016-02-16 12:00:08 +01:00 |
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Emmanuel Giner
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23c90a2572
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Merge pull request #142 from eginer/master
added the All_singles module
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2016-02-16 11:38:20 +01:00 |
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Emmanuel Giner
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843a9b3b88
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Added H_apply.irp.f in All_singles
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2016-02-16 11:26:24 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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Thomas Applencourt
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5bad973ba6
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Don't remove python executable when make clean
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2016-02-15 08:15:43 +01:00 |
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Thomas Applencourt
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acb8c1a225
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Update README.md
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2016-02-12 13:48:43 +01:00 |
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Thomas Applencourt
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023ff8cefb
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Merge pull request #141 from lorenzotenti/master
Added the Orbital Entanglement plugin
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2016-02-12 13:43:19 +01:00 |
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Lorenzo Tenti
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6d30dabc8b
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Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
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2016-02-12 12:27:13 +01:00 |
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Thomas Applencourt
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3d12ee82da
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Merge pull request #137 from TApplencourt/master
Corected script qmcpack
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2016-02-08 14:43:13 +01:00 |
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TApplencourt
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7c91cfbe52
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qp -> qmcpack support now more than 64 MO for the det representation
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2016-02-08 14:39:23 +01:00 |
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TApplencourt
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8c5338a081
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Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
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2016-02-08 11:10:24 +01:00 |
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TApplencourt
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ad21a3b8ce
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Solve OpenMP segfault lock init
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2016-02-08 09:49:40 +01:00 |
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TApplencourt
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5d2434e19c
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qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
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2016-02-08 09:03:00 +01:00 |
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Anthony Scemama
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4205cadd35
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README : larger image
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2016-02-07 22:01:50 +01:00 |
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Anthony Scemama
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0cbc91667f
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README : Migrated video from YouTube to Vimeo
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2016-02-07 22:00:40 +01:00 |
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Anthony Scemama
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b1944d91d1
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Added Youtube demo
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2016-02-06 18:45:11 +01:00 |
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Anthony Scemama
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c7216248d3
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Merge pull request #136 from scemama/master
Corrected bug with sperical guess
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2016-02-04 23:58:07 +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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Thomas Applencourt
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3e8e8ab0d4
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Merge pull request #135 from TApplencourt/master
QMCPACK correction
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2016-02-04 18:55:32 +01:00 |
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TApplencourt
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33d70af2e5
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Correct the qmcpack script
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2016-02-04 18:50:40 +01:00 |
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TApplencourt
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78317b2f9c
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Remove scripts/qp_convert_qmcpack_from_ezfio.py
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2016-02-04 16:10:47 +01:00 |
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Anthony Scemama
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9943091327
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Merge pull request #133 from scemama/master
Corrected bug in spherical guess MOs
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2016-02-04 14:03:05 +01:00 |
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ceb4ef8d08
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Updated tests
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2016-02-04 13:53:57 +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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Thomas Applencourt
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d93debe2db
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Update configure
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2016-02-03 18:01:28 +01:00 |
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Thomas Applencourt
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e08bc59742
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Update README.md
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2016-02-03 17:56:48 +01:00 |
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Thomas Applencourt
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0dbd2ad08b
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Update qp_convert_qmcpack_from_ezfio.py
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2016-02-03 17:46:14 +01:00 |
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Anthony Scemama
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56ec2abe21
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Merge pull request #132 from scemama/master
Corrected bug when generating pseudopotentials
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2016-02-03 00:45:12 +01:00 |
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d94138cfed
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Corrected bug when writing pseudo to EZFIO
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2016-02-03 00:37:03 +01:00 |
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TApplencourt
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7453b47f14
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qmcpack No phase reorder and only one basis by atom
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2016-02-02 16:20:12 +01:00 |
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ccc061fbeb
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Introduced MR-CEPA. Not working yet
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2016-01-28 14:50:24 +01:00 |
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9d3900c7ee
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qp_module is now case insensitive
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2016-01-27 17:15:57 +01:00 |
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Anthony Scemama
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3fad040590
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Merge pull request #131 from scemama/master
Calculations in Spherical coordinates
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2016-01-27 17:03:20 +01:00 |
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TApplencourt
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99a9ba01e1
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Same phase for the MOs than gamess
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2016-01-27 10:48:10 +01:00 |
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434c1d1e61
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Updated tests in Spherical AOs
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2016-01-27 00:50:45 +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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