Kevin Gasperich
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1eb1e49b60
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change 1->2 for beta electron part of cas bitmask
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2018-05-22 15:37:59 -05:00 |
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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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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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f9b9b9a876
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Fixed tests
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2017-05-05 15:54:08 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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848fda1836
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Fixed n_core
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2017-02-01 14:15:18 +01:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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Emmanuel Giner
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78254c68c9
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Formally finished to code the MRPT_Utils
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2016-08-24 16:43:01 +02:00 |
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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 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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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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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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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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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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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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6d05c72143
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Added CAS-SCF module
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2015-11-30 19:36:18 +01:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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Manu
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cc89da9db3
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minor modiff in bitmasks.irp.f
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2015-07-13 14:55:06 +02:00 |
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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +02:00 |
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Manu
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0ac8bc5b0b
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add inact bitmask/virtual bitmasks and 2h-2p filter
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2015-03-16 14:39:31 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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7a71170f5f
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Bitmasks documentation
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2015-03-02 10:32:04 +01:00 |
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Manu
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5a49f18d65
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Minor modifs
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2014-11-12 14:26:57 +01:00 |
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Manu
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4beca8f42d
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Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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d5bbe35bff
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Introduced generators_bitmask in EZFIO
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2014-05-24 11:01:28 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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fa9984c495
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Documented MOs
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2014-04-10 22:17:26 +02:00 |
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a89f032e15
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Added MOs and bitmasks
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2014-04-03 01:59:48 +02:00 |
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