LCPQ/quantum_package
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2,771 Commits 6 Branches 5 Tags 93 MiB
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90 Commits

Author SHA1 Message Date
Yann Garniron
4908a68983 fixed fragmentation 2017-01-13 08:15:36 +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
9e11ebdc72 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	plugins/Full_CI_ZMQ/selection_double.irp.f
	src/Davidson/diagonalization_hs2.irp.f
 2017-01-12 16:19:39 +01:00
Yann Garniron
fb1fa1af38 hard-coded fragmentation of first generators 2017-01-12 15:09:27 +01:00
Yann Garniron
aebc386a3e removed selection_single 2016-11-21 13:45:32 +01:00
Anthony Scemama
ab7735e3f3 Accelerated (7%) access to integrals in PT2 2016-11-04 19:15:45 +01:00
Anthony Scemama
4aec6f2f00 Gained 10% by merging selection files 2016-11-04 18:39:36 +01:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Anthony Scemama
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
Anthony Scemama
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Yann Garniron
e78f316936 changed phasemask representation 2016-09-08 17:34:56 +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
497a6a0f29 removed prints 2016-09-05 17:18:01 +02:00
Yann Garniron
18084047e4 compiles - does not work 2016-09-05 17:16:09 +02:00
Yann Garniron
db3c8bb87b init - not working 2016-09-01 14:43:13 +02:00
Anthony Scemama
ff2dcf069e Multiple generators per task 2016-08-03 00:18:53 +02:00
Anthony Scemama
76f2953a02 Select doubles before singles in zmq 2016-08-02 17:23:39 +02:00
Anthony Scemama
eb15a392be No more davidson on clients 2016-08-01 23:08:22 +02:00
Anthony Scemama
2dd38c0bdb Corrected linger bug 2016-08-01 20:31:23 +02:00
Anthony Scemama
36a6bd01c6 Removed prints 2016-08-01 20:03:46 +02:00
Yann Garniron
3bd401513d Bugs 2016-08-01 17:15:03 +02:00
Yann Garniron
8da0509c5e Massively parallel selection 2016-08-01 16:05:40 +02:00
Yann Garniron
f89041a445 integral driven d1 2016-07-27 14:50:31 +02:00
Yann Garniron
993517cef0 simple N^4 integral map - integral driven d0 2016-07-25 17:12:26 +02:00
Yann Garniron
a117ac1a6b ready for integral driven version - dirty copypastas 2016-07-25 14:10:28 +02:00
Yann Garniron
98ecbb8a25 Merge branch 'my-temporary-work' into fci_zmq 2016-07-21 15:31:38 +02:00
Yann Garniron
03958d15a4 experimental - reversed past and futur 2016-07-21 15:28:22 +02:00
Yann Garniron
f0bb2fe8fb reversed past and futur 2016-07-21 14:29:38 +02:00
Yann Garniron
8f30f0d4e0 pt2 2016-07-21 13:24:25 +02:00
Yann Garniron
7ff61ed5aa faster create_microlist_double 2016-07-19 15:17:44 +02:00
Yann Garniron
bf1248eb86 working - no pt2 2016-07-19 15:00:20 +02:00
Yann Garniron
59ace2439e in progress - define number of determinants to add 2016-07-19 10:15:26 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
Yann Garniron
32e911cea8 union microlist 2016-07-13 13:17:26 +02:00
Yann Garniron
ece06c79ae actually working except for ZMQ... 2016-07-13 11:32:31 +02:00
Yann Garniron
1dff7b5426 working except for ZMQ 2016-07-12 14:29:17 +02:00
Yann Garniron
59cf09ad65 init 2016-07-11 12:36:58 +02:00