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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Commit Graph

192 Commits

Author SHA1 Message Date
ff05b13259 Update tasks 2017-02-28 14:46:32 +01:00
af7032cf0a Save wf after selection 2017-02-27 21:33:29 +01:00
c390ee3266 Format in print 2017-02-13 00:04:03 +01:00
da50bc6f72 Provide fragment count 2017-02-12 09:37:00 +01:00
63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00
Anthony Scemama
4ddd03bde2 Merge pull request #48 from garniron/master
fragmentation bug in selection.irp.f
2017-02-10 22:12:52 +01:00
Yann Garniron
3fd719ed7e fragmentation bug in selection.irp.f 2017-02-10 19:52:44 +01:00
9354d7f5f1 Fixed many bugs 2017-02-10 03:24:12 +01:00
1bea2ef2d5 Fixed selection 2017-02-10 01:35:03 +01:00
92d7bbd57e Fixed PT2 stoch: fragments broken 2017-02-10 00:50:37 +01:00
9a7db910d9 Fixed distributed Davidson 2017-02-08 20:54:15 +01:00
20edbbd777 More frequent teeth updates 2017-02-01 22:25:27 +01:00
245a2a90ed Fixed Travis 2017-02-01 21:52:37 +01:00
5f2407ce22 Fixed Travis warning 2017-02-01 21:39:34 +01:00
d1507c937a Optimized selection 2017-02-01 20:49:21 +01:00
b6b8f7bcba Accelerated selection 2017-02-01 18:57:20 +01:00
1dfc8979be Reduced nb of tooth fillings 2017-02-01 17:53:53 +01:00
fe5f640346 Corrected bug in pt2stoch 2017-02-01 17:00:39 +01:00
ca0f0732c2 Corrected bug in pt2_find 2017-02-01 16:35:47 +01:00
832585a6ca Acceleration of pt2_find 2017-02-01 15:17:50 +01:00
848fda1836 Fixed n_core 2017-02-01 14:15:18 +01:00
17386004bd Acceleration of pt2_find 2017-02-01 14:06:57 +01:00
3bbc3980c5 Corrected bug in pt2stoch 2017-02-01 11:39:59 +01:00
f56246b456 Merge branch 'master' of github.com:scemama/quantum_package 2017-02-01 11:29:38 +01:00
aac30f9b66 Removed PUSH/PULL 2017-02-01 11:29:17 +01:00
edc3cde211 Corrected bug in PT2 2017-01-31 21:52:31 +01:00
cdd59910ff Corrected for use with new irpf90 2017-01-31 21:48:47 +01:00
67fded7d18 work on pt2 stoch 2017-01-30 20:15:28 +01:00
097083db47 Repaired selection 2017-01-30 09:38:04 +01:00
b08ced8741 Simplification 2017-01-25 18:52:44 +01:00
9e73ed6b1c Efficient fragmentation 2017-01-25 17:42:25 +01:00
27dd2420dd Bugs+fragments 2017-01-25 16:24:02 +01:00
Yann Garniron
ca64c99c38 Merge branch 'master' of https://github.com/scemama/quantum_package 2017-01-18 16:06:48 +01:00
9ef173e058 Amazing new things 2017-01-18 16:06:23 +01:00
Yann Garniron
786be9222e merge with scemama master 2017-01-18 16:02:29 +01:00
Yann Garniron
1045bed51e Forgot pt2_stoch 2017-01-18 15:59:14 +01:00
Yann Garniron
48adebac20 bug correction - fixed zlib link 2017-01-18 15:53:51 +01:00
Yann GARNIRON
042024f424 teeth filling 2017-01-18 08:42:17 +01:00
ffe7eb1fae Forgot pt2_stoch.irp.f 2017-01-16 18:51:01 +01:00
9d754cdaee PT2 stoch OK 2017-01-16 18:19:00 +01:00
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
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
c525fddf44 forgot file 2017-01-12 15:46:10 +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
fb5432abe0 Better target_pt2_ratio_zmq 2016-12-26 19:02:53 +01:00
956c1e4680 target_pt2_ratio_zmq 2016-12-26 17:38:26 +01:00
8cbe460f17 Introduces PT2max ZMQ 2016-12-26 17:11:44 +01:00
348032f200 Solved MRPT_Utils problem 2016-12-12 21:26:01 +01:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +01:00
8348862975 More applications of H in fci_zmq 2016-12-12 14:22:52 +01:00
ca9d34864b threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
520bb45be8 Accelerated selection 2016-11-22 13:03:23 +01:00
c2a7d25615 FCI stops exactly at the required number of determinants 2016-11-22 12:55:42 +01:00
Yann Garniron
aebc386a3e removed selection_single 2016-11-21 13:45:32 +01:00
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
3407b6df85 Resized array energy 2016-11-16 21:28:10 +01:00
6c452bb63a Fixed selection slave 2016-11-16 15:18:24 +01:00
ba04ee0170 Added selection_cassd_slave 2016-11-16 14:52:12 +01:00
4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
9dcc0ba7d9 Forgot file 2016-11-14 17:55:33 +01:00
8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
b51cfbcfbe Forgot file 2016-11-11 23:42:59 +01:00
fe54cb2675 Introduced PT2 energy denomitator provider 2016-11-11 23:07:58 +01:00
b0497c6594 Updated FCI for S2 eig 2016-11-10 14:42:41 +01:00
7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
ab7735e3f3 Accelerated (7%) access to integrals in PT2 2016-11-04 19:15:45 +01:00
4aec6f2f00 Gained 10% by merging selection files 2016-11-04 18:39:36 +01:00
a5a34a02f1 Fixed get_ao_bielec_integral 2016-11-04 14:45:08 +01:00
1a6caf66b5 Corrected print bug for excited states: 2016-11-02 12:12:36 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
f3a46c55c1 Fixed selection bug 2016-10-11 22:44:51 +02:00
cde6fd07e3 merged 2016-10-10 16:03:56 +02:00
de4cf9e3e1 Removed OpenMP in davidson 2016-10-09 00:11:50 +02:00
256e2e6eae Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
2016-10-08 21:48:30 +02:00
bd9a93abc9 Selection only or selection+davidson helper 2016-10-08 21:44:47 +02:00
12407798c9 Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
	src/Davidson/davidson_parallel.irp.f
	src/Davidson/u0Hu0.irp.f
2016-10-08 21:42:43 +02:00
Yann Garniron
874e6845f0 updated selection_slave 2016-10-08 19:35:30 +02:00
a10c1f144b Allow fci_zmq to select 0 determinants for PT2 2016-10-07 12:27:30 +02:00
e7375d1b9a Increased task sizes 2016-10-06 16:39:34 +02:00
Yann Garniron
7cc21bc38d need to touch dav_size before filling dav_det for ifort 2016-10-05 11:27:35 +02:00
Yann Garniron
32e578c261 further microlisting splash_pq and spot_isinwf 2016-10-05 10:10:28 +02:00
Yann Garniron
71c84f78f1 cleaning + microlisted splash_pq 2016-10-04 15:08:13 +02:00
Yann Garniron
b49085733a bug with fci_zmq with N_states > 1 2016-10-04 11:30:49 +02:00
Yann Garniron
77f34c67ad some cleaning 2016-10-04 09:52:41 +02:00
Yann Garniron
74ffa71dc6 fci_zmq with N_states > 1 2016-10-03 14:30:13 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
80805e7abc N_det_generators <= N_det_selectors 2016-09-27 09:28:34 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
f75ce67a87 FIxed Davidson 2016-09-25 22:14:17 +02:00