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225afd19e6
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Tuning
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2017-04-19 16:38:05 +02:00 |
|
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b12e898b11
|
Fixed selection
|
2017-04-19 16:21:02 +02:00 |
|
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9b4131139b
|
Fixed selection sort
|
2017-04-19 15:44:24 +02:00 |
|
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1ac36ab762
|
Accelerated selection
|
2017-04-19 15:31:12 +02:00 |
|
|
fd882fc0c9
|
Radix sort for negative numbers
|
2017-04-17 22:59:12 +02:00 |
|
|
bddd875af7
|
OpenMP davidson
|
2017-04-14 18:16:31 +02:00 |
|
|
7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
|
3a824d5d0a
|
New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
|
|
e0183e998c
|
Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
|
|
1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
|
1ae57b97f8
|
Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
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3b935080b4
|
Dummy read in integrals when restart
|
2017-02-08 20:58:18 +01:00 |
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f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-01 11:29:38 +01:00 |
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edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
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cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
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c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
816abadda8
|
Bug in random number
|
2016-11-16 22:08:43 +01:00 |
|
|
9e88e7f0de
|
Put davdison_sze_max in EZFIO
|
2016-11-16 13:43:59 +01:00 |
|
|
3c230b42fe
|
Introduced davidson_diag_hjj_sjj_mmap
|
2016-11-16 10:17:37 +01:00 |
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|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
|
693604d338
|
Improve parallel davidson
|
2016-10-07 00:42:03 +02:00 |
|
|
8c8a571399
|
Corrected bug in pseudo
|
2016-10-06 17:39:15 +02:00 |
|
|
41e69c56e5
|
HF_bitmask in cas definition
|
2016-09-30 15:34:59 +02:00 |
|
|
dc287d7fe2
|
Changed N_states
|
2016-09-24 02:05:54 +02:00 |
|
|
8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
|
dd441417e8
|
Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
|
2016-07-07 13:30:58 +02:00 |
|
Yann Garniron
|
ee257c3d6f
|
merge with LCPQ
|
2016-07-06 16:15:47 +02:00 |
|
|
8e02fe0497
|
Selection criterion fixed in var_pt2_ratio
|
2016-07-05 14:03:03 +02:00 |
|
|
69f857b690
|
missing end subroutine
|
2016-06-20 16:21:13 +02:00 |
|
|
27571fc087
|
Forgot files
|
2016-06-16 12:52:39 +02:00 |
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Yann GARNIRON
|
42dc213725
|
corrected mrcc for lage systems
|
2016-05-27 14:48:27 +02:00 |
|
|
7b1a5efb88
|
Corrected SVD 1x1 bug
|
2016-05-11 21:59:21 +02:00 |
|
|
078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
TApplencourt
|
ad21a3b8ce
|
Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
|
|
6e6a8ac82a
|
Corrected bug in spherical guess MOs
|
2016-02-04 10:56:39 +01:00 |
|
|
ffaa461afc
|
Added thresh to constants
|
2015-12-11 14:52:29 +01:00 |
|