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02ff02256d
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Merge branch 'alpha_factory' of github.com:garniron/quantum_package
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2018-02-26 19:06:11 +01:00 |
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Yann Garniron
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045109056f
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bug with zmq_state
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2018-01-13 01:55:54 +01:00 |
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a8254ef73c
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Removed ZMQ_PUSH
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2017-12-18 11:05:12 +01:00 |
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d98805b3e5
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Added ZMQ 4idx
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2017-12-05 18:54:10 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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db0e74bf37
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Replace subs by funcs in ZMQ
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2017-11-29 17:28:55 +01:00 |
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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
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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c179484238
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Cleaning
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2017-10-30 12:26:23 +01:00 |
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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
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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9776667a3a
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README
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2017-09-20 12:48:37 +02:00 |
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0e334e108f
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Manual install of Lapack
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2017-09-14 18:36:21 +02:00 |
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899a764147
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Manual install of Lapack
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2017-09-14 18:13:20 +02:00 |
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400225bd7b
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travis openblas
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2017-09-14 17:47:09 +02:00 |
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07c7804658
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Fixed itegral8 in CASSD
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2017-09-14 17:16:33 +02:00 |
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26c03c052f
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N_int_max changed
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2017-08-12 14:49:16 +02:00 |
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4cb4d5e416
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Working on Slater dressing
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2017-06-08 22:15:42 +02:00 |
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0fdd35c934
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Fixed MP2_wf
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2017-05-31 02:03:29 +02:00 |
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e1dbd6795d
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Fixed for new IRPF90
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2017-05-16 16:58:24 +02:00 |
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ae4d564839
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Added assert flag for travis
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2017-05-16 15:54:34 +02:00 |
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98f3692f4c
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Merged scemama-master
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2017-04-20 19:18:16 +02:00 |
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Anthony Scemama
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a2750bb55c
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Revert "merge with main branch"
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2017-04-20 08:48:06 +02:00 |
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Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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d89cbacca5
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Compiles with gfortran
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2017-04-12 15:05:48 +02:00 |
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Emmanuel Giner
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dd981ed4e9
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Merge branch 'master' of https://github.com/eginer/quantum_package
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2017-03-17 11:47:11 +01:00 |
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Emmanuel Giner
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e8e7985429
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minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
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2017-03-17 11:46:43 +01:00 |
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Emmanuel Giner
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a72b890b92
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debugging FOBOCI
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2017-03-16 21:21:27 +01:00 |
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2b6a0b6c65
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Added travis.cfg
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2016-11-14 20:07:04 +01:00 |
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ee4e3eaa8e
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Fixed make_s2_eigenfunction
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2016-11-08 12:46:47 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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Yann Garniron
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1b63438d68
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selection_slave does parallel davidson - unstable on fast iterations
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2016-10-07 09:57:14 +02:00 |
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Yann Garniron
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c5ad63ac0f
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bad flag -O0 in ifort.cfg
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2016-10-06 11:07:39 +02:00 |
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Yann Garniron
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f46b9ebe87
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optimized davidson_process
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2016-10-04 15:29:53 +02:00 |
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98059e87f5
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Extracting davidson from slater rules
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2016-09-20 17:29:02 +02:00 |
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Emmanuel Giner
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9a152ca037
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Beginning new way for computing pt2
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2016-09-10 12:32:33 +02:00 |
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e777381985
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config/ifort.cfg
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2016-09-09 19:39:28 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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Yann Garniron
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2b35d4b863
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working debug version
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2016-09-08 10:12:28 +02:00 |
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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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