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8348862975
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More applications of H in fci_zmq
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2016-12-12 14:22:52 +01:00 |
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ca9d34864b
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threshold davidson = thres * 100
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2016-12-05 09:28:04 +01:00 |
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d45d53be71
|
Trying Multi-state
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2016-12-01 16:28:56 +01:00 |
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bc1e564f17
|
Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
|
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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Yann Garniron
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aebc386a3e
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removed selection_single
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2016-11-21 13:45:32 +01:00 |
|
Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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3407b6df85
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Resized array energy
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2016-11-16 21:28:10 +01:00 |
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6c452bb63a
|
Fixed selection slave
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2016-11-16 15:18:24 +01:00 |
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ba04ee0170
|
Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
|
Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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9dcc0ba7d9
|
Forgot file
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2016-11-14 17:55:33 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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b51cfbcfbe
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Forgot file
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2016-11-11 23:42:59 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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|
7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
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2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
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2016-11-04 18:39:36 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +01:00 |
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TApplencourt
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25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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f3a46c55c1
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Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
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cde6fd07e3
|
merged
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2016-10-10 16:03:56 +02:00 |
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de4cf9e3e1
|
Removed OpenMP in davidson
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2016-10-09 00:11:50 +02:00 |
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256e2e6eae
|
Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
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2016-10-08 21:48:30 +02:00 |
|
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bd9a93abc9
|
Selection only or selection+davidson helper
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2016-10-08 21:44:47 +02:00 |
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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
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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
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32e578c261
|
further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
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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
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2016-09-27 09:28:34 +02:00 |
|
|
72bff78dba
|
Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
|
|
f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
|
|
c8a5cf37cd
|
Working on davidson
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2016-09-23 16:16:48 +02:00 |
|
|
9c50e4de2e
|
Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
|
|
1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
|
|
342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
|
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15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
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5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
|
|
5e7d914f4d
|
Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Yann Garniron
|
e78f316936
|
changed phasemask representation
|
2016-09-08 17:34:56 +02:00 |
|
Yann Garniron
|
90b84581b0
|
enforced electron pair ban
|
2016-09-08 15:22:09 +02:00 |
|
Yann Garniron
|
741b5deaba
|
removed debug checks
|
2016-09-08 12:27:37 +02:00 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Yann Garniron
|
418c096af7
|
Full_CI was missing from Full_CI_ZMQ children modules
|
2016-09-06 09:19:54 +02:00 |
|
Yann Garniron
|
497a6a0f29
|
removed prints
|
2016-09-05 17:18:01 +02:00 |
|
Yann Garniron
|
18084047e4
|
compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
|
Yann Garniron
|
db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
|
|
8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
|
|
ff2dcf069e
|
Multiple generators per task
|
2016-08-03 00:18:53 +02:00 |
|
|
76f2953a02
|
Select doubles before singles in zmq
|
2016-08-02 17:23:39 +02:00 |
|
|
eb15a392be
|
No more davidson on clients
|
2016-08-01 23:08:22 +02:00 |
|
|
2dd38c0bdb
|
Corrected linger bug
|
2016-08-01 20:31:23 +02:00 |
|
|
36a6bd01c6
|
Removed prints
|
2016-08-01 20:03:46 +02:00 |
|
Yann Garniron
|
3bd401513d
|
Bugs
|
2016-08-01 17:15:03 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
Yann Garniron
|
09cd6ddd26
|
unresolved conflict
|
2016-07-27 16:10:02 +02:00 |
|
Yann Garniron
|
e2e28fb301
|
merge with scemama/develop
|
2016-07-27 16:06:44 +02:00 |
|
Yann Garniron
|
f89041a445
|
integral driven d1
|
2016-07-27 14:50:31 +02:00 |
|
Yann Garniron
|
993517cef0
|
simple N^4 integral map - integral driven d0
|
2016-07-25 17:12:26 +02:00 |
|
Yann Garniron
|
a117ac1a6b
|
ready for integral driven version - dirty copypastas
|
2016-07-25 14:10:28 +02:00 |
|
Yann Garniron
|
98ecbb8a25
|
Merge branch 'my-temporary-work' into fci_zmq
|
2016-07-21 15:31:38 +02:00 |
|
Yann Garniron
|
03958d15a4
|
experimental - reversed past and futur
|
2016-07-21 15:28:22 +02:00 |
|
Yann Garniron
|
f0bb2fe8fb
|
reversed past and futur
|
2016-07-21 14:29:38 +02:00 |
|
Yann Garniron
|
418190168e
|
forgot to add selection_types.f90
|
2016-07-21 13:30:10 +02:00 |
|
Yann Garniron
|
8f30f0d4e0
|
pt2
|
2016-07-21 13:24:25 +02:00 |
|
Yann Garniron
|
7ff61ed5aa
|
faster create_microlist_double
|
2016-07-19 15:17:44 +02:00 |
|
Yann Garniron
|
bf1248eb86
|
working - no pt2
|
2016-07-19 15:00:20 +02:00 |
|
Yann Garniron
|
59ace2439e
|
in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
|
Yann Garniron
|
6f63767823
|
in progress - iterations
|
2016-07-13 18:12:25 +02:00 |
|
Yann Garniron
|
32e911cea8
|
union microlist
|
2016-07-13 13:17:26 +02:00 |
|
Yann Garniron
|
ece06c79ae
|
actually working except for ZMQ...
|
2016-07-13 11:32:31 +02:00 |
|
Yann Garniron
|
1dff7b5426
|
working except for ZMQ
|
2016-07-12 14:29:17 +02:00 |
|
Yann Garniron
|
59cf09ad65
|
init
|
2016-07-11 12:36:58 +02:00 |
|
|
dccd92d351
|
Minilist
|
2016-07-07 12:48:07 +02:00 |
|