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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
|
2017-02-27 19:24:19 +01:00 |
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3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
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5e4d5a62e4
|
Randomized multiplet guess
|
2016-12-07 20:51:58 +01:00 |
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2dcb4eba0d
|
Fixed Pseudo and dummy atoms
|
2016-11-29 16:43:36 +01:00 |
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1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
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32f9b1a773
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 22:50:43 +02:00 |
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973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
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85596d9e7a
|
Queuing_system.ml pops from the back and adds to the front
|
2016-10-17 17:40:51 +02:00 |
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d7b40e6d1f
|
Removed core from queuing_system
|
2016-10-13 12:32:22 +02:00 |
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e356e97e16
|
Introduced qp_run -slave
|
2016-10-12 11:26:21 +02:00 |
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e7375d1b9a
|
Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
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e0e1b22a51
|
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
|
2016-10-06 12:50:21 +02:00 |
|
Yann Garniron
|
1afee06817
|
a davidson task is a range of blocks
|
2016-10-06 09:54:52 +02:00 |
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2a53df423f
|
Added qp_create_guess
|
2016-10-06 00:36:05 +02:00 |
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9e5ec756b3
|
Fixed Context finalization error in OCaml
|
2016-09-27 10:31:08 +02:00 |
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669e5cbd6f
|
Put fast davidson in mrcc
|
2016-09-27 10:10:39 +02:00 |
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4e7704a7ca
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-09-26 20:35:56 +02:00 |
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a30a00bab9
|
Moved n_states_diag
|
2016-09-25 23:28:25 +02:00 |
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0112cf20f3
|
automatic make -C ocaml
|
2016-09-23 09:38:20 +02:00 |
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8ca37e49cf
|
Added tool to compute the overlap between wf
|
2016-09-22 23:15:21 +02:00 |
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|
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c510c04581
|
Bug in verification of Zmatrix corrected
|
2016-09-09 00:03:04 +02:00 |
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21a9b30d2d
|
Added Zmatrix module
|
2016-09-08 22:40:58 +02:00 |
|
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a6fa9ddd88
|
Accelerated queue
|
2016-08-02 17:44:41 +02:00 |
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|
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eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
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36a6bd01c6
|
Removed prints
|
2016-08-01 20:03:46 +02:00 |
|
|
|
eaee625df4
|
Almost working
|
2016-08-01 17:34:36 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
