madgal
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7a6c29cb70
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Updated fci_zmq.irp.f
Updated to include calls to fci_iterations and save n_det, energy, and pt2
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2017-06-13 11:11:16 -05:00 |
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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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ed18b3a103
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Fixed Travis
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2017-05-03 22:32:17 +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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ff5f7d98c0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-05-02 16:46:38 +02:00 |
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592f978e62
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Fixed bugs with correlation_energy_ratio
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2017-05-02 16:46:31 +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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23d7794109
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Cleaned correlation_energy_ratio_max
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2017-04-21 23:14:38 +02:00 |
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Anthony Scemama
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4dd50301f1
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Merge Anouar (#53)
* Fix THE QMCPACK Determinant print
* Add correlation_energy_ratio_max as an exit criterion
* Fix Print
* Fix ENDIF
* Fix comment
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2017-04-21 22:34:25 +02:00 |
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fce537fea9
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Introduced PT2stoch
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2017-03-13 00:26:21 +01:00 |
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11932f5540
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Fixed FCI_ZMQ
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2017-03-03 12:02:21 +01:00 |
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edc3cde211
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Corrected bug in PT2
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2017-01-31 21:52:31 +01:00 |
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27dd2420dd
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Bugs+fragments
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2017-01-25 16:24:02 +01:00 |
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ffe7eb1fae
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Forgot pt2_stoch.irp.f
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2017-01-16 18:51:01 +01:00 |
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9d754cdaee
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PT2 stoch OK
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2017-01-16 18:19:00 +01:00 |
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2fe656d418
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Cochonneries
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2017-01-16 16:31:49 +01:00 |
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Yann Garniron
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e93cd9cf32
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results given during iteration
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2017-01-16 14:05:24 +01:00 |
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Yann Garniron
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28f1c57697
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removed single selection
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2017-01-12 17:34:42 +01:00 |
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Yann Garniron
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414a798168
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merge with MASTER
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2017-01-12 16:48:34 +01:00 |
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Yann Garniron
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fb1fa1af38
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hard-coded fragmentation of first generators
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2017-01-12 15:09:27 +01:00 |
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Yann Garniron
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6881056eaf
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pt2 slave
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2017-01-05 15:27:05 +01:00 |
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Yann Garniron
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5f21ec66e2
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working
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2017-01-04 14:44:18 +01:00 |
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Yann Garniron
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d1e52144d3
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bias at long runtime
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2017-01-04 13:41:37 +01:00 |
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Yann Garniron
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e1d014aa41
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init
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2017-01-04 10:06:41 +01:00 |
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8cbe460f17
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Introduces PT2max ZMQ
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2016-12-26 17:11:44 +01:00 |
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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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d45d53be71
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Trying Multi-state
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2016-12-01 16:28:56 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +01:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
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2016-10-07 12:27:30 +02:00 |
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Yann Garniron
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7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
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2016-10-05 11:27:35 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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f75ce67a87
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FIxed Davidson
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2016-09-25 22:14:17 +02:00 |
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c8a5cf37cd
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Working on davidson
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2016-09-23 16:16:48 +02:00 |
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15157fa0c9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-09-09 19:38:45 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
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2016-09-09 19:31:30 +02:00 |
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