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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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|
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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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|
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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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|
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26d02019ed
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Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
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Yann Garniron
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132c74e60b
|
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
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2015-11-07 01:21:54 +01:00 |
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Manu
|
a08101a3b7
|
Pull ok
|
2015-07-15 14:04:56 +02:00 |
|
Manu
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69250d7a2e
|
Minor modiffs
|
2015-07-15 14:01:06 +02:00 |
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Thomas Applencourt
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a94d3e0e95
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AO provider
|
2015-07-02 16:52:34 +02:00 |
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Manu
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89f5d5db44
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fixed bug in generate_h_apply.py for the select_max(i_generators)
|
2015-06-29 11:13:00 +02:00 |
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Manu
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ee81a80368
|
Beginning the merge with qp old
|
2015-06-29 10:35:29 +02:00 |
|
Thomas Applencourt
|
e0f360084e
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QPACKAGE_ROOT => QP_ROOT =D
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2015-06-08 14:49:10 +02:00 |
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Thomas Applencourt
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5f0883c05c
|
Fix cache_compile.py and ninja make all the binary
|
2015-05-28 12:03:14 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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|
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b2a6161083
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No more SVD in spindeterminants
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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 |
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|
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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 |
|
|
|
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 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
|
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 |
|
|
|
c91e1749f2
|
Accelerated selection
|
2014-06-02 21:43:55 +02:00 |
|
|
|
79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
|
|
|
a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
|
|
|
dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
|
|
|
a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
|
|
|
60faffaae5
|
Prints in selection
|
2014-05-31 01:18:02 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
|
ab799d5acb
|
Multistate corrected
|
2014-05-29 03:40:06 +02:00 |
|
|
|
1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
|
|
9897ba6c19
|
CISD selection + MP2 clean
|
2014-05-27 17:30:44 +02:00 |
|
|
|
d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
|
|
|
37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
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