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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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ea86e8f62b
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:35:29 +02:00 |
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d01ed36a27
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Fixed OCaml Address in use
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2017-03-06 18:46:04 +01:00 |
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a0736ce4e1
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Fixed OCaml Address in use
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2017-03-06 17:32:42 +01:00 |
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feb9752ecb
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Accelerated distributed Davidson
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2017-03-01 01:19:17 +01:00 |
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ff05b13259
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Update tasks
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2017-02-28 14:46:32 +01:00 |
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0dea2e88c5
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Removed triangle
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2017-02-28 13:28:36 +01:00 |
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bfdda0b08a
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Added OcamlLex parser for messages
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2017-02-27 19:24:19 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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5e4d5a62e4
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Randomized multiplet guess
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2016-12-07 20:51:58 +01:00 |
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2dcb4eba0d
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Fixed Pseudo and dummy atoms
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2016-11-29 16:43:36 +01:00 |
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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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32f9b1a773
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 22:50:43 +02:00 |
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973065319c
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Introduced QR in Davidson
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2016-10-18 19:29:50 +02:00 |
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85596d9e7a
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Queuing_system.ml pops from the back and adds to the front
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2016-10-17 17:40:51 +02:00 |
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d7b40e6d1f
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Removed core from queuing_system
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2016-10-13 12:32:22 +02:00 |
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e356e97e16
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Introduced qp_run -slave
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2016-10-12 11:26:21 +02:00 |
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e7375d1b9a
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Increased task sizes
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2016-10-06 16:39:34 +02:00 |
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e0e1b22a51
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
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2016-10-06 12:50:21 +02:00 |
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Yann Garniron
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1afee06817
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a davidson task is a range of blocks
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2016-10-06 09:54:52 +02:00 |
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2a53df423f
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Added qp_create_guess
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2016-10-06 00:36:05 +02:00 |
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9e5ec756b3
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Fixed Context finalization error in OCaml
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2016-09-27 10:31:08 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
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2016-09-27 10:10:39 +02:00 |
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4e7704a7ca
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-26 20:35:56 +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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0112cf20f3
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automatic make -C ocaml
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2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
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Added tool to compute the overlap between wf
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2016-09-22 23:15:21 +02:00 |
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c510c04581
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Bug in verification of Zmatrix corrected
|
2016-09-09 00:03:04 +02:00 |
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21a9b30d2d
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Added Zmatrix module
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2016-09-08 22:40:58 +02:00 |
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a6fa9ddd88
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Accelerated queue
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2016-08-02 17:44:41 +02:00 |
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eb15a392be
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No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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36a6bd01c6
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Removed prints
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2016-08-01 20:03:46 +02:00 |
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eaee625df4
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Almost working
|
2016-08-01 17:34:36 +02:00 |
|
Yann Garniron
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8da0509c5e
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Massively parallel selection
|
2016-08-01 16:05:40 +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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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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6a35e89755
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-07-15 15:31:23 +02:00 |
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6492f613a1
|
Removed debug
|
2016-07-15 15:31:16 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
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1157e22fab
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Periodic table up to Xe
|
2016-07-04 18:25:22 +02:00 |
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61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
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5da6a5afa1
|
Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
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b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
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11493e7082
|
Repaired Ocaml installation
|
2016-03-29 16:00:02 +02:00 |
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d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
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6b3ba6a99e
|
Fixed QMCPACK bugs (Issue #154)
|
2016-03-07 20:13:43 +01:00 |
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8720911ef7
|
Fixed QMCPACK bugs
|
2016-03-07 19:47:26 +01:00 |
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e1707d4313
|
Merge branch 'master' into develop
|
2016-03-04 12:19:51 +01:00 |
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46e7005e7b
|
Fixed #152
|
2016-03-04 12:11:38 +01:00 |
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5dd55ffab9
|
Corrected bug in qp_edit determinants
|
2016-03-04 11:58:22 +01:00 |
|
Thomas Applencourt
|
fb0e6a9d86
|
Merge pull request #149 from scemama/master
Distributed PT2
|
2016-03-04 11:56:02 +01:00 |
|
TApplencourt
|
590b0d6edb
|
Fix qmcpack convert
|
2016-02-29 11:26:33 +01:00 |
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b019cd04f0
|
Only 10k determinants max in qp_edit
|
2016-02-22 23:33:30 +01:00 |
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f71fa7ff6b
|
Reduced memory in qp_edit
|
2016-02-19 23:53:23 +01:00 |
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32208d35f9
|
Using streams in determinants
|
2016-02-19 23:46:16 +01:00 |
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e4043cda0d
|
Accelerated qp_edit with large multi-determinant wave functions
|
2016-02-19 22:16:17 +01:00 |
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21143afb4f
|
Fixed #140
|
2016-02-19 19:04:03 +01:00 |
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d4357a0042
|
Removed qp_edit.ml from repository
|
2016-02-19 18:46:46 +01:00 |
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20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
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d94138cfed
|
Corrected bug when writing pseudo to EZFIO
|
2016-02-03 00:37:03 +01:00 |
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8a566b1e63
|
Implemented Spherical AOs
|
2016-01-27 00:19:08 +01:00 |
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6162685051
|
Corrected qp_print_basis
|
2016-01-26 15:17:25 +01:00 |
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6361e1bf9c
|
Merge thomas
|
2016-01-26 15:05:46 +01:00 |
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|
8a5585c4be
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
|
2016-01-26 14:43:09 +01:00 |
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6281d6b658
|
Added basis sets as text files.
|
2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
|
Pseudo is set by ocaml functions
|
2016-01-25 22:45:23 +01:00 |
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4696e3d5a9
|
Pseudo in OCaml
|
2016-01-25 15:44:15 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
Thomas Applencourt
|
eae5729c85
|
Merge pull request #31 from scemama/master
Merge with Scema
|
2016-01-14 17:05:16 +01:00 |
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|
391c7b3362
|
source quantum_package.rc in travis
|
2016-01-14 17:03:55 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
TApplencourt
|
d8fa797cf8
|
Add basis set in qp
|
2016-01-14 15:17:57 +01:00 |
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06cada2d92
|
Minor changes in tests
|
2016-01-06 20:53:40 +01:00 |
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