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Commit Graph

3011 Commits

Author SHA1 Message Date
de60a016c8
Delete tree_dependency.png 2018-05-07 23:44:58 +02:00
b6c3eccf7e python2 2018-05-07 23:43:35 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md 2018-05-07 16:37:07 -05:00
8461e74ed0 Fixed reading MOs 2018-05-07 23:30:32 +02:00
93744c23c9 Merge branch 'master' of github.com:scemama/quantum_package 2018-05-07 15:52:56 +02:00
c9865c6fde Cleaning in mmap 2018-05-07 15:52:14 +02:00
5f01696640 Merge branch 'master' of github.com:scemama/quantum_package 2018-05-07 15:51:07 +02:00
8ee9f7ed9b truncate_wf_spin 2018-05-07 15:51:02 +02:00
4e55e36260 Barycentric 2018-05-07 15:21:28 +02:00
garniron
0afa02fcf9
Merge pull request #22 from scemama/master
Merge alors!
2018-05-07 12:12:42 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar (#69)
* Converter for Pyscf

* Scripts to read integrals and metadata and generates fake ezfio

* update README

* Trying to fix jbuilder bug in OCaml installation

* Do AO->MO  transformation from pyscf in QP

* Optimization of reader due to format creux

* Optimization of reader due to format creux 2
2018-05-07 12:06:25 +02:00
db72510ce4 Python2 2018-05-02 19:52:23 +02:00
Yann Garniron
d5f66787fe real(4) dressing restored 2018-05-02 14:32:41 +02:00
Yann Garniron
727c9a84cd improved synchronization 2018-05-01 17:43:46 +02:00
Yann Garniron
c2343ae337 removed barrier at end of checkpoint 2018-05-01 15:08:41 +02:00
Yann Garniron
c14fe5b99f per checkpoint dressing communication - buggy 2018-05-01 13:16:10 +02:00
600c82c021 python2 2018-04-30 18:43:32 +02:00
Yann Garniron
f61661a832 OMP master 2018-04-30 13:25:58 +02:00
Yann Garniron
9966697ab2 real(4) dressing 2018-04-30 09:33:25 +02:00
Yann Garniron
12e527157c sparse vectors 2018-04-29 17:09:46 +02:00
Yann Garniron
274bb043c2 reduce tasks 2018-04-27 12:41:39 +02:00
733cbc1dbf Merge branch 'master' of github.com:scemama/quantum_package 2018-04-12 16:01:42 +02:00
85bb6ac5f4 Added barycentric PT 2018-04-12 15:49:41 +02:00
f3a79c2316 Barycentric energy 2018-04-12 15:29:44 +02:00
Yann Garniron
46450f0826 compute sum of alpha2 2018-04-10 14:25:28 +02:00
7411dd2891 analyze_wf 2018-04-09 18:34:45 +02:00
Yann Garniron
2e3c54e278 fixed custom buffers 2018-04-04 11:32:27 +02:00
Yann Garniron
4aa4c6c96e custom buffers in dress_zmq 2018-03-30 18:22:14 +02:00
4cbe7d33a2 debug 2018-03-29 10:31:35 +02:00
Yann Garniron
de1b5d6874 further small improvements 2018-03-28 16:23:30 +02:00
Yann Garniron
4394c04728 reduced bandwidth and checkpoint updates 2018-03-27 16:22:14 +02:00
Yann Garniron
a865a842d2 undressing with s2_eig 2018-03-26 13:08:26 +02:00
af1c600a53 Added shifted_bk_slave 2018-03-26 12:06:18 +02:00
5a8ab847b9 Multistate dressing OK 2018-03-23 13:47:47 +01:00
Yann Garniron
611137fad0 undressing without s2_eig 2018-03-23 11:06:52 +01:00
Yann Garniron
2bf17db149 unfinished shifted_bk stochastic selection - no undressing 2018-03-22 14:07:20 +01:00
Yann Garniron
c786e9fe58 shifted_bk_slave 2018-03-21 12:06:26 +01:00
d238310394 Fixed test 2018-03-20 17:47:33 +01:00
7d18772ba4 Fixed test 2018-03-20 17:23:00 +01:00
Yann Garniron
8b7cb82cf8 bias when pt2_stoch does full computation 2018-03-20 13:37:05 +01:00
Anthony Scemama
437df9439d
corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk (#68)
* corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk

* removed set_generators_bitmasks_as_holes_and_particles from dress_zmq

* removed dress_zmq dependency to MRCC_Utils
2018-03-20 13:11:53 +01:00
Yann Garniron
a3d7954faf removed dress_zmq dependency to MRCC_Utils 2018-03-20 12:08:09 +01:00
Yann Garniron
9ca7b74362 removed set_generators_bitmasks_as_holes_and_particles from dress_zmq 2018-03-20 11:54:37 +01:00
b3bade7c9f debug in abort 2018-03-20 08:52:46 +01:00
Anthony Scemama
205d786c3a
Trying to fix jbuilder bug in OCaml installation (#66) 2018-03-16 17:10:54 +01:00
Yann Garniron
ade11beb25 corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk 2018-03-15 17:47:32 +01:00
0bd2e27054 Merge branch 'master' of github.com:scemama/quantum_package 2018-03-14 10:09:30 +01:00
7e7080dba3 Added AVnZ-BFD 2018-03-14 10:09:09 +01:00
Anthony Scemama
b29fb01e6f
Trying to fix jbuilder bug in OCaml installation (#65) 2018-03-11 19:30:24 +01:00
Anthony Scemama
ca3b0e9825
Trying to fix jbuilder bug in OCaml installation 2018-03-07 19:45:52 +01:00