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6b0b988ee8
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Fixed overflow
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2017-11-27 23:38:48 +01:00 |
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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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3aa99f23b6
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ZMQ_PUSH
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2017-11-27 12:07:27 +01:00 |
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4243595a17
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reset ifort_mpi.cfg
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2017-11-27 02:20:34 +01:00 |
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d6ac6e6e73
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Debugging
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2017-11-26 11:15:58 +01:00 |
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e111130454
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MPI broadcast works
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2017-11-23 12:17:47 +01:00 |
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e55a1565e8
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MPI test is OK
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2017-11-23 10:35:13 +01:00 |
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334f165ff1
|
First MPI tests seem OK
|
2017-11-22 17:07:16 +01:00 |
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c179484238
|
Cleaning
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2017-10-30 12:26:23 +01:00 |
|
Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
|
Modifs Manus
|
2017-10-27 12:20:00 +02:00 |
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9776667a3a
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README
|
2017-09-20 12:48:37 +02:00 |
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0e334e108f
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Manual install of Lapack
|
2017-09-14 18:36:21 +02:00 |
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899a764147
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Manual install of Lapack
|
2017-09-14 18:13:20 +02:00 |
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400225bd7b
|
travis openblas
|
2017-09-14 17:47:09 +02:00 |
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07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
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26c03c052f
|
N_int_max changed
|
2017-08-12 14:49:16 +02:00 |
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4cb4d5e416
|
Working on Slater dressing
|
2017-06-08 22:15:42 +02:00 |
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0fdd35c934
|
Fixed MP2_wf
|
2017-05-31 02:03:29 +02:00 |
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e1dbd6795d
|
Fixed for new IRPF90
|
2017-05-16 16:58:24 +02:00 |
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ae4d564839
|
Added assert flag for travis
|
2017-05-16 15:54:34 +02:00 |
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98f3692f4c
|
Merged scemama-master
|
2017-04-20 19:18:16 +02:00 |
|
Anthony Scemama
|
a2750bb55c
|
Revert "merge with main branch"
|
2017-04-20 08:48:06 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
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1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
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d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
|
Emmanuel Giner
|
dd981ed4e9
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 11:47:11 +01:00 |
|
Emmanuel Giner
|
e8e7985429
|
minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
|
2017-03-17 11:46:43 +01:00 |
|
Emmanuel Giner
|
a72b890b92
|
debugging FOBOCI
|
2017-03-16 21:21:27 +01:00 |
|
|
|
2b6a0b6c65
|
Added travis.cfg
|
2016-11-14 20:07:04 +01:00 |
|
|
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ee4e3eaa8e
|
Fixed make_s2_eigenfunction
|
2016-11-08 12:46:47 +01:00 |
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|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
Yann Garniron
|
1b63438d68
|
selection_slave does parallel davidson - unstable on fast iterations
|
2016-10-07 09:57:14 +02:00 |
|
Yann Garniron
|
c5ad63ac0f
|
bad flag -O0 in ifort.cfg
|
2016-10-06 11:07:39 +02:00 |
|
Yann Garniron
|
f46b9ebe87
|
optimized davidson_process
|
2016-10-04 15:29:53 +02:00 |
|
|
|
98059e87f5
|
Extracting davidson from slater rules
|
2016-09-20 17:29:02 +02:00 |
|
Emmanuel Giner
|
9a152ca037
|
Beginning new way for computing pt2
|
2016-09-10 12:32:33 +02:00 |
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|
|
e777381985
|
config/ifort.cfg
|
2016-09-09 19:39:28 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Emmanuel Giner
|
d5a76190ca
|
Good Dyall Hamiltonian
|
2016-09-07 14:49:52 +02:00 |
|
Emmanuel Giner
|
dbf894a99a
|
mrpt new with multi state version
|
2016-09-01 17:43:33 +02:00 |
|
Emmanuel Giner
|
3f11982d10
|
minor bug fixed in new mrpt2
|
2016-08-26 20:06:43 +02:00 |
|
Emmanuel Giner
|
0075d01bd9
|
New perturbation theory is working
|
2016-08-26 18:00:49 +02:00 |
|
|
|
8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
