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3756b0a26a
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Added mo_energies as diff of expectation values of ionized wfs
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2017-06-23 15:18:19 +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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22e08fa6d6
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Fixed bug
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2017-06-19 11:14:03 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +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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7ccd2c962c
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/read_integral/read_integrals_mo.irp.f
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2017-06-08 22:16:42 +02:00 |
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Anthony Scemama
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6625918d1f
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Merge (#54)
* Fix #194
* Fix Read Integral (#197)
* Fix read_integrals
* Fix mo_mono_ints
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2017-06-08 21:31:43 +02:00 |
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9242ca4584
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read_integrals works
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2017-06-08 11:19:35 +02:00 |
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d27d69fbb8
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-06-03 00:09:39 +02:00 |
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d56c998b2a
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Merge branch 'master' of github.com:pfloos/quantum_package into titou
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2017-06-02 14:58:06 +02:00 |
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e15fbd2371
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Almost working
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2017-06-02 14:56:34 +02:00 |
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840fe12c9d
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Fixed JM-MRPT2
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2017-05-31 19:03:49 +02:00 |
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4fe9c8d844
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Fixed wrong assert
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2017-05-31 17:50:59 +02:00 |
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0fdd35c934
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Fixed MP2_wf
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2017-05-31 02:03:29 +02:00 |
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scemama
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7cd0804147
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Fixed
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2017-05-27 23:31:05 +02:00 |
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12d7dafa2f
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Fixed Davdison parallel
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2017-05-26 14:00:41 +02:00 |
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00d0e39193
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Fixed CAS_SD parallel
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2017-05-24 17:28:50 +02:00 |
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b0930741b7
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Fixed Davidson with int8 messages
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2017-05-24 17:13:03 +02:00 |
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scemama
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70d52c126a
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Larges messages for 100M
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2017-05-24 15:24:20 +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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ce623221cd
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Reduced stask size
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2017-05-18 15:05:36 +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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625decb5ed
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Set HWM to 1 in ZMQ
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2017-05-18 14:11:22 +02:00 |
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ef5f905afc
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Dissymmetrized u0Hu0: less memory and communication
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2017-05-18 11:25:00 +02:00 |
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b236949b9c
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Fixed density_matrix
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2017-05-17 22:48:24 +02:00 |
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7855e4c07b
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Distributed davidson for >100k dets
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2017-05-17 21:28:34 +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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be733d8f12
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Fixed Davdison slave
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2017-05-17 09:23:16 +02:00 |
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05df6784da
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Conditional compiling for ZMQ_PUSH
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2017-05-16 16:31:35 +02:00 |
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3d51dde718
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ASSERT Fixed
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2017-05-16 15:32:48 +02:00 |
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c06a4c2ecd
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Fixed u0Hu0
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2017-05-16 10:42:14 +02:00 |
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767074ab95
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Added runtime checks
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2017-05-16 09:17:16 +02:00 |
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1c3d8f6a09
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Fixed bug in u0Hu0
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2017-05-15 12:33:41 +02:00 |
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e1b090b76b
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Fixed selection
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2017-05-10 20:42:14 +02:00 |
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859aa648fc
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Accelerated selection : no more O(N2)
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2017-05-10 15:06:03 +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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cbafcb5f55
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Restored PUSH/PULL
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2017-05-09 21:34:01 +02:00 |
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016402350f
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Print seconds in PT2 stoch
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2017-05-09 15:45:13 +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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85deec25a8
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 16:03:57 +02:00 |
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f9b9b9a876
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Fixed tests
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2017-05-05 15:54:08 +02:00 |
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8171f921df
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 11:33:01 +02:00 |
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7f32fab829
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Added quicksort
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2017-05-05 10:21:31 +02:00 |
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7ddeb37e92
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-05 00:20:09 +02:00 |
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73ce5610b3
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heap sort
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2017-05-05 00:19:33 +02:00 |
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f84b64bb7f
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Adjusted send/receive buffers
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2017-05-04 23:36:10 +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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c62302002e
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Promela model
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2017-05-02 22:53:59 +02:00 |
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