Yann Garniron
fee31d4e3e
dress fragmentation
2018-08-31 18:56:23 +02:00
Yann Garniron
02893a419d
bug in blocked search - replaced with thesis version
2018-08-31 15:52:16 +02:00
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
4b9b54e19a
removed test for phase_mask_bit
2018-08-28 10:24:38 +02:00
Yann Garniron
3abccca5e3
phasemask_bit
2018-08-03 23:44:05 +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
garniron
0afa02fcf9
Merge pull request #22 from scemama/master
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Merge alors!
2018-05-07 12:12:42 +02:00
Anthony Scemama
b91c9ebad1
Merge Anouar ( #69 )
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* 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