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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
|
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
|
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
|
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
|
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
|
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
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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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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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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 |
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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 |
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|
42a5b96b0d
|
Added Energy to qp_run
|
2016-07-28 18:53:24 +02:00 |
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|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
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6a35e89755
|
Merge branch 'master' of github.com:scemama/quantum_package
|
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
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
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|
|
1157e22fab
|
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
|
2016-04-16 21:18:44 +02:00 |
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|
eec834be96
|
Print mask
|
2016-04-16 21:18:38 +02:00 |
|
|
|
b4b8a01be3
|
Corrected libint bug
|
2016-04-06 21:23:26 +02:00 |
|
|
|
11493e7082
|
Repaired Ocaml installation
|
2016-03-29 16:00:02 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
