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quantum_package
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65 Commits

Author SHA1 Message Date
Anthony Scemama c62302002e Promela model 2017-05-02 22:53:59 +02:00
Anthony Scemama ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
Anthony Scemama 592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
Anthony Scemama be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
Anthony Scemama 2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
Anthony Scemama 23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
Anthony Scemama 4dd50301f1 Merge Anouar (#53) 
* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
 2017-04-21 22:34:25 +02:00
Anthony Scemama fce537fea9 Introduced PT2stoch 2017-03-13 00:26:21 +01:00
Anthony Scemama 11932f5540 Fixed FCI_ZMQ 2017-03-03 12:02:21 +01:00
Anthony Scemama edc3cde211 Corrected bug in PT2 2017-01-31 21:52:31 +01:00
Anthony Scemama 27dd2420dd Bugs+fragments 2017-01-25 16:24:02 +01:00
Anthony Scemama ffe7eb1fae Forgot pt2_stoch.irp.f 2017-01-16 18:51:01 +01:00
Anthony Scemama 9d754cdaee PT2 stoch OK 2017-01-16 18:19:00 +01:00
Anthony Scemama 2fe656d418 Cochonneries 2017-01-16 16:31:49 +01:00
Yann Garniron e93cd9cf32 results given during iteration 2017-01-16 14:05:24 +01:00
Yann Garniron 28f1c57697 removed single selection 2017-01-12 17:34:42 +01:00
Yann Garniron 414a798168 merge with MASTER 2017-01-12 16:48:34 +01:00
Yann Garniron fb1fa1af38 hard-coded fragmentation of first generators 2017-01-12 15:09:27 +01:00
Yann Garniron 6881056eaf pt2 slave 2017-01-05 15:27:05 +01:00
Yann Garniron 5f21ec66e2 working 2017-01-04 14:44:18 +01:00
Yann Garniron d1e52144d3 bias at long runtime 2017-01-04 13:41:37 +01:00
Yann Garniron e1d014aa41 init 2017-01-04 10:06:41 +01:00
Anthony Scemama 8cbe460f17 Introduces PT2max ZMQ 2016-12-26 17:11:44 +01:00
Anthony Scemama 8348862975 More applications of H in fci_zmq 2016-12-12 14:22:52 +01:00
Anthony Scemama ca9d34864b threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
Anthony Scemama d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
Anthony Scemama bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
Anthony Scemama 520bb45be8 Accelerated selection 2016-11-22 13:03:23 +01:00
Anthony Scemama c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
Anthony Scemama ba04ee0170 Added selection_cassd_slave 2016-11-16 14:52:12 +01:00
Anthony Scemama 4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +01:00
Anthony Scemama 8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
Anthony Scemama fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
Anthony Scemama b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
Anthony Scemama 7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
Anthony Scemama a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
Anthony Scemama 1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
Anthony Scemama cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
Anthony Scemama a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
Yann Garniron 7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Anthony Scemama 72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Anthony Scemama f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00
Anthony Scemama c8a5cf37cd Working on davidson 2016-09-23 16:16:48 +02:00
Anthony Scemama 15157fa0c9 Merge branch 'develop' of github.com:scemama/quantum_package into develop 2016-09-09 19:38:45 +02:00
Anthony Scemama 5610a2f2c2 Merge pull request #37 from garniron/fci_integral 
Fci integral
 2016-09-09 19:38:31 +02:00
Anthony Scemama 5e7d914f4d Added -q to qp_set_frozen_core 2016-09-09 19:31:30 +02:00
Yann Garniron 90b84581b0 enforced electron pair ban 2016-09-08 15:22:09 +02:00
Yann Garniron 2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
Yann Garniron db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
Anthony Scemama 8b530a6db6 Added PT2 to FCI ZMQ 2016-08-04 15:15:14 +02:00