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7bb866e8ad
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Forgot file
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2017-12-18 18:05:06 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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87b0257dbe
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Fixed EZFIO
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2017-12-18 11:50:10 +01:00 |
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9196d3064e
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Removed ZMQ in 4idx (temporary)
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2017-12-18 11:26:38 +01:00 |
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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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0fefc7c20e
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Merge branch 'master' into develop
Conflicts:
src/Integrals_Bielec/mo_bi_integrals.irp.f
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2017-12-18 10:20:10 +01:00 |
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660e87bb30
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Fixed one-body DM
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2017-12-08 17:02:26 +01:00 |
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3747b3c2a8
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2017-12-08 14:07:14 +01:00 |
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f2da24ae4c
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Fixed psi_coef I/O bug
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2017-12-08 11:49:58 +01:00 |
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2472e63bd5
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Removed parallelism in old selection
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2017-12-08 10:48:09 +01:00 |
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97297f68a8
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FCI with NOS
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2017-12-07 10:02:59 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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803d079b50
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Minor changes in slater rules
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2017-12-01 13:28:40 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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2dea5ea1af
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Indentation
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2017-11-29 13:56:48 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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f7831c033a
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Fixed read wf
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2017-11-29 12:17:01 +01:00 |
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d680c85b8c
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Parallelism OK
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2017-11-28 15:51:21 +01:00 |
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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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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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1705a29815
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Fixed travis
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2017-11-27 13:43:05 +01:00 |
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0df48e6b15
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Cleaning
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2017-11-27 11:28:16 +01:00 |
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12295ce7c0
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Removed aligns
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2017-11-27 10:58:32 +01:00 |
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99cbe9cfe3
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Stabilized parallel calculations
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2017-11-27 02:04:05 +01:00 |
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3aeff1b2b1
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Fixed MPI parallelism
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2017-11-27 00:09:25 +01:00 |
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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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66930be4c4
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Print
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2017-11-21 17:20:18 +01:00 |
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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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e0bd14a122
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N_states saved with natorb
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2017-11-20 15:48:36 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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c179484238
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Cleaning
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2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
|
2017-10-27 12:21:45 +02:00 |
|
Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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27b8b4d736
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Commented Remove_duplicates
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2017-10-14 01:25:43 +02:00 |
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a50663a77a
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Working on four_idx_zmq
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2017-10-13 21:10:53 +02:00 |
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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f8ee845825
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Fixed Slater's Rules
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2017-10-05 18:48:38 +02:00 |
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cb1227a9a9
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OK
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2017-09-25 20:23:50 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
|
Anthony Scemama
|
6542a97be4
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Update EZFIO.cfg
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2017-09-14 13:52:32 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +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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