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31557a1180
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Bohr possible in xyz
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2017-11-20 12:25:12 +01:00 |
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9776667a3a
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README
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2017-09-20 12:48:37 +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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873112cb84
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Fixed overlap in Ocaml
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2017-09-14 19:35:38 +02:00 |
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7c8f56bd06
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Fixed qp_overlap_of_wf.ml
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2017-09-14 18:39:40 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +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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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +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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8523096a90
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Modified for ocaml 4.04
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2017-08-18 18:28:33 +02:00 |
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586c5e3435
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Working on aux basis
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2017-07-25 16:09:19 +02:00 |
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76f6de92fd
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 23:04:23 +02:00 |
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4bfd6de1bf
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Merge branch 'LCPQ-master'
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2017-07-22 23:03:40 +02:00 |
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b4b1d23f64
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Fixed gaspi_command
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2017-07-22 13:16:12 +02:00 |
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fe76bd313a
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Changed mpirun into gaspi_run
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2017-07-22 12:52:05 +02:00 |
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18f2145b3f
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Added mpirun in OCaml
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2017-07-22 12:50:11 +02:00 |
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a5d16ebe29
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Fixed OCaml
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2017-07-18 15:07:23 +02:00 |
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7bb54e2a43
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Working on MPI
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2017-07-17 23:33:42 +02:00 |
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Thomas Applencourt
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c56c48ba6e
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Update Element.mli
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2017-07-17 08:37:18 -05:00 |
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Thomas Applencourt
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94893acab6
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Add Pt in Element.ml
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2017-07-17 08:33:26 -05:00 |
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Thomas Applencourt
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660b959362
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Update qp_print_basis.ml
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2017-07-14 22:28:31 -05:00 |
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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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703ea08146
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Fixed bug in xyz file
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2017-07-05 12:57:26 +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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14158742bf
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Review
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2017-06-19 09:42:52 +02:00 |
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7a2acd04ea
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Errors in QPtypes
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2017-06-13 13:25:33 +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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673747d530
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Changed Primitive.ml into GaussianPrimitive.ml
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2017-05-31 23:47:18 +02:00 |
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4b0021d47f
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Fixed CASSD
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2017-05-31 01:12:06 +02:00 |
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0d0cc77de1
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XYZError
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2017-05-30 23:27:25 +02:00 |
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0ae7dfc224
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Accelerated OCaml Psi messages
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2017-05-18 18:53:55 +02:00 |
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ea70831a90
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Fixed assert
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2017-05-18 14:36:06 +02:00 |
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ca4ad5687b
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Parallelized psi_energy
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2017-05-17 21:23:03 +02:00 |
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a1367c13bc
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Merge branch 'LCPQ-master'
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2017-05-10 01:35:03 +02:00 |
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500bf757e3
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Introduced Abort Keyword
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2017-05-10 00:04:34 +02:00 |
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3897f1f154
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Fixed PT2 stoch
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2017-05-09 17:55:15 +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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e0812d4b41
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Removed IPC
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2017-05-04 15:51:33 +02:00 |
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ce10c5052c
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Travis bug
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2017-05-03 21:15:54 +02:00 |
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8288437ae6
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Improved CASSD and FCI
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2017-05-03 19:23:12 +02:00 |
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be00409eaf
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Fixed minor bugs
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2017-05-02 16:43:55 +02:00 |
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2454862cb0
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Working on print in pt2 stoch
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2017-04-24 18:20:45 +02:00 |
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c9cf03479a
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Merge some changes
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2017-04-20 18:38:31 +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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5261a572e7
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More ZMQ threads
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2017-04-07 18:58:08 +02:00 |
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93f750d38f
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Fixed density matrix
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2017-04-07 18:01:57 +02:00 |
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b9bda8dc27
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:36:04 +02:00 |
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