LCPQ/quantum_package
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2,817 Commits 6 Branches 5 Tags 93 MiB
bb6e073cf1
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1109 Commits

Author SHA1 Message Date
Yann Garniron
bb6e073cf1 ungodly hack to prevent double providing 2018-08-30 21:24:45 +02:00
Yann Garniron
0609e8c627 debugging 2018-08-30 20:52:05 +02:00
Yann Garniron
a254fdd7cf parallel bug 2018-08-30 15:24:07 +02:00
Yann Garniron
2a6c1941d4 corrected when relative_error=0d0 2018-08-30 11:43:11 +02:00
Yann Garniron
bac039bdf1 relative error 1d-5 2018-08-30 10:58:17 +02:00
Yann Garniron
aae9d203ec potential fragmentation bug 2018-08-30 10:07:02 +02:00
Yann Garniron
ad69f39f99 dress_zmq re-implemented 2018-08-29 20:54:58 +02:00
Yann Garniron
d78f64732a pt2_stoch re-implemented 2018-08-29 11:30:19 +02:00
Yann Garniron
5b60b4bee1 syntax error in Generators_CAS 2018-06-12 14:44:32 +02:00
Yann Garniron
d903d43443 psi_det_sorted_gen 2018-05-25 17:40:27 +02:00
Yann Garniron
3044e7e72a removed limit to deterministic set size 2018-05-23 13:13:30 +02:00
Yann Garniron
f45fc46b4f multistate shifted_bk 2018-05-17 16:02:51 +02:00
Yann Garniron
7cc33f1ab3 shifted-bk selection iterates 2018-05-14 13:00:04 +02:00
Yann Garniron
9823fed7be merged with master 2018-05-09 15:03:31 +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
Anthony Scemama
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
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
Anthony Scemama
733cbc1dbf Merge branch 'master' of github.com:scemama/quantum_package 2018-04-12 16:01:42 +02:00
Anthony Scemama
85bb6ac5f4 Added barycentric PT 2018-04-12 15:49:41 +02:00
Anthony Scemama
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
Anthony Scemama
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
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
Anthony Scemama
af1c600a53 Added shifted_bk_slave 2018-03-26 12:06:18 +02:00
Anthony Scemama
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
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
Yann Garniron
ade11beb25 corrected bitmask in Full_CI_ZMQ - seemingly working shiftedbk 2018-03-15 17:47:32 +01:00
Anthony Scemama
5dabd614f8 Bk 2018-03-07 19:01:19 +01:00
Anthony Scemama
9fd2a7ef39 Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory 
Conflicts:
	plugins/dress_zmq/alpha_factory.irp.f
	plugins/dress_zmq/dress_stoch_routines.irp.f
	plugins/mrcepa0/mrcc_stoch_routines.irp.f
 2018-03-05 17:26:43 +01:00
Anthony Scemama
8f6e7f4a40 Added Bk module 2018-03-05 17:04:26 +01:00
Yann Garniron
bc626377f3 shiftedbk not working - may be removed later 2018-03-05 12:43:31 +01:00
Yann Garniron
1a0f36dfa5 init shiftedbk 2018-03-02 15:29:58 +01:00
Yann Garniron
22b2870b9f corrected assert(N_states>1) 2018-03-01 11:35:00 +01:00