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28cac78c05
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Removed critical regions
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2016-06-06 11:23:04 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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fbd2b11fc9
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Introduce PT2 by generator in ZMQ
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2016-05-29 23:24:18 +02:00 |
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27b7c34106
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MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
|
Yann Garniron
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d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
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Yann Garniron
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3fd6e3c83b
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optimized
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2015-12-18 12:07:49 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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007e234997
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bitstring_to_list_ab
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2015-11-20 19:51:56 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
|
Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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|
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2d3ba8003b
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Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
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Manu
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a08101a3b7
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Pull ok
|
2015-07-15 14:04:56 +02:00 |
|
Manu
|
69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
|
Thomas Applencourt
|
a94d3e0e95
|
AO provider
|
2015-07-02 16:52:34 +02:00 |
|
Manu
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89f5d5db44
|
fixed bug in generate_h_apply.py for the select_max(i_generators)
|
2015-06-29 11:13:00 +02:00 |
|
Manu
|
ee81a80368
|
Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
|
e0f360084e
|
QPACKAGE_ROOT => QP_ROOT =D
|
2015-06-08 14:49:10 +02:00 |
|
Thomas Applencourt
|
5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
|
2015-05-28 12:03:14 +02:00 |
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|
|
ac285a09d9
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-05-04 19:24:25 +02:00 |
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|
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b2a6161083
|
No more SVD in spindeterminants
|
2015-05-04 15:20:14 +02:00 |
|
Thomas Applencourt
|
3b59fca0c7
|
Add EZFIO.cfg in determinants
|
2015-04-20 15:20:38 +02:00 |
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|
|
102bbb0b4f
|
Lots of minor fixes
|
2015-04-09 21:46:28 +02:00 |
|
|
|
2204bc4aba
|
Corrected CAS-SD bug
|
2015-04-02 11:40:16 +02:00 |
|
Manu
|
72eb7905bb
|
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
|
2015-03-25 22:41:49 +01:00 |
|
Manu
|
29143cbe0a
|
Fixed bugs of DDCI
|
2015-03-25 12:06:50 +01:00 |
|
Manu
|
3f001ce4cf
|
corrected DDCI
|
2015-03-20 10:58:24 +01:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
Manu
|
f5315414b0
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package
|
2015-03-18 11:35:39 +01:00 |
|
Manu
|
6a6c197b9a
|
updated NEEDED_MODULES in src repository
|
2015-03-18 11:35:16 +01:00 |
|
|
|
3515cf953b
|
Better estimated PT2
|
2015-03-16 18:30:38 +01:00 |
|
|
|
acbe7599ba
|
Removed useless SOFT_TOUCH
|
2015-01-29 21:31:51 +01:00 |
|
|
|
b983563551
|
Corrected S^2 eigenfunction bug
|
2014-10-28 17:56:29 +01:00 |
|
|
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fd5f3dfcff
|
Logfactorial for binom
|
2014-10-16 23:13:38 +02:00 |
|
|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
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|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
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b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
Manu
|
a3f1fce4aa
|
selectors_max fixed
|
2014-06-27 10:36:40 +02:00 |
|
|
|
ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
|
|
0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
|
|
|
103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
|
7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
|
