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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 07:03:57 +01:00
Commit Graph

49 Commits

Author SHA1 Message Date
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00
Thomas Applencourt
a94d3e0e95 AO provider 2015-07-02 16:52:34 +02:00
Manu
89f5d5db44 fixed bug in generate_h_apply.py for the select_max(i_generators) 2015-06-29 11:13:00 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
Manu
3f001ce4cf corrected DDCI 2015-03-20 10:58:24 +01:00
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Manu
f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-18 11:35:39 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
3515cf953b Better estimated PT2 2015-03-16 18:30:38 +01:00
acbe7599ba Removed useless SOFT_TOUCH 2015-01-29 21:31:51 +01:00
b983563551 Corrected S^2 eigenfunction bug 2014-10-28 17:56:29 +01:00
fd5f3dfcff Logfactorial for binom 2014-10-16 23:13:38 +02:00
8343697d6f Removed touch in copy_H_apply_buffer_to_wf 2014-10-15 14:06:47 +02:00
85709d2fd4 Eigenstate of S^2 OK 2014-10-15 10:08:00 +02:00
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
b2e65031e6 Acceleration : parallelism of PT2 2014-09-05 23:55:03 +02:00
Manu
a282c8d4ae Wall_0 2014-07-16 14:03:05 +02:00
Manu
a3f1fce4aa selectors_max fixed 2014-06-27 10:36:40 +02:00
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
103a3d92f4 Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
7e0b254c48 Introduced ib_jb pairs in H_apply 2014-06-06 14:51:00 +02:00
c91e1749f2 Accelerated selection 2014-06-02 21:43:55 +02:00
79ad24bee4 Accelerated openmp 2014-06-02 18:49:34 +02:00
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +02:00
dc3d433d30 Even better selection 2014-06-02 16:42:33 +02:00
a451a89e5a Accelerated selection using dichotomy 2014-06-02 15:18:45 +02:00
60faffaae5 Prints in selection 2014-05-31 01:18:02 +02:00
Manu
868ef807bd CISD_SC2 ok, CISD_SC2_selected ok 2014-05-30 18:07:04 +02:00
ab799d5acb Multistate corrected 2014-05-29 03:40:06 +02:00
1ba8f49949 Corrected bugs 2014-05-28 23:12:00 +02:00
9897ba6c19 CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00
d8350efb49 Davidson convergence criteria 2014-05-27 00:19:03 +02:00
37a639c62c Cleaned selection. 2014-05-26 13:09:32 +02:00
583e8859d0 CISD is cleaned. Perturbation/selection is broken 2014-05-25 01:18:41 +02:00
64a14b52e9 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
a345c0ce31 Dangerous commit 2014-05-21 16:37:54 +02:00
80f863ef3a Accelerated Davidson 2014-05-17 14:20:55 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00