Kevin Gasperich
1eb1e49b60
change 1->2 for beta electron part of cas bitmask
2018-05-22 15:37:59 -05:00
Kevin Gasperich
bfb0c8732c
corrected conditional related to data types ( #234 )
...
difference between out_val and tmp_val is integral_kind (instead of key_kind)
2018-05-22 20:51:43 +02:00
9245c090e2
debugging
2018-05-22 19:11:10 +02:00
72b0c84cb6
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:14:58 +02:00
e9047e3881
Merge branch 'master' into garniron-alpha_factory
2018-05-22 18:12:48 +02:00
446774df08
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-22 17:09:40 +02:00
2437bbfe97
MPI bug fixed
2018-05-22 17:09:12 +02:00
Anthony Scemama
054421533f
merge master ( #71 )
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* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233 )
2018-05-22 14:56:43 +02:00
470ad73484
Fixed bug in MPI multistate
2018-05-18 23:12:19 +02:00
3d8a1460c9
L3 selection for excited states
2018-05-18 20:36:12 +02:00
9d84d403c9
Merge branch 'alpha_factory' of https://github.com/garniron/quantum_package into garniron-alpha_factory
2018-05-18 10:26:26 +02:00
Kevin Gasperich
156c797ec9
fixed incorrect indices in checking of reverse bielec indexing function ( #233 )
2018-05-17 18:25:34 +02:00
ab0d5640db
Fixed segfault
2018-05-17 17:21:42 +02:00
Yann Garniron
f45fc46b4f
multistate shifted_bk
2018-05-17 16:02:51 +02:00
7e0c5b609f
Python2
2018-05-15 11:06:16 +02:00
Yann Garniron
7cc33f1ab3
shifted-bk selection iterates
2018-05-14 13:00:04 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime
2018-05-09 17:17:12 -05:00
Yann Garniron
9823fed7be
merged with master
2018-05-09 15:03:31 +02:00
29ce56067d
Merge branch 'LCPQ-master'
2018-05-09 12:23:08 +02:00
91eb591572
Changes for OCaml zmq-5.0
2018-05-09 12:22:54 +02:00
73d666bd8f
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-09 11:32:55 +02:00
9825326238
Merge branch 'LCPQ-master'
2018-05-09 11:32:42 +02:00
1311fd72bd
Changes for OCaml zmq-5.0
2018-05-09 11:31:32 +02:00
cfaebcfe99
Removed print
2018-05-09 09:44:38 +02:00
596cb71894
Fixed reading MOs
2018-05-07 23:49:46 +02:00
de60a016c8
Delete tree_dependency.png
2018-05-07 23:44:58 +02:00
b6c3eccf7e
python2
2018-05-07 23:43:35 +02:00
Thomas Applencourt
548aa4f2fb
Update README.md
2018-05-07 16:37:07 -05:00
8461e74ed0
Fixed reading MOs
2018-05-07 23:30:32 +02:00
93744c23c9
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-07 15:52:56 +02:00
c9865c6fde
Cleaning in mmap
2018-05-07 15:52:14 +02:00
5f01696640
Merge branch 'master' of github.com:scemama/quantum_package
2018-05-07 15:51:07 +02:00
8ee9f7ed9b
truncate_wf_spin
2018-05-07 15:51:02 +02:00
4e55e36260
Barycentric
2018-05-07 15:21:28 +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
