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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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Emmanuel Giner
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dbf894a99a
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mrpt new with multi state version
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2016-09-01 17:43:33 +02:00 |
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Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
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2016-08-26 20:06:43 +02:00 |
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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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Emmanuel Giner
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a0d5869054
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Modifs of fobo-scf
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2016-07-16 16:09:50 +02:00 |
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0c30dc29d3
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Corrected norm in MRCC
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2016-07-13 01:10:36 +02:00 |
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dd441417e8
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
config/ifort.cfg
data/pseudo/tn_df
plugins/MRCC_Utils/H_apply.irp.f
src/Determinants/H_apply_zmq.template.f
src/Determinants/davidson.irp.f
src/Utils/LinearAlgebra.irp.f
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2016-07-07 13:30:58 +02:00 |
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Yann Garniron
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ee257c3d6f
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merge with LCPQ
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2016-07-06 16:15:47 +02:00 |
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Yann Garniron
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0e18a2790b
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parallel AtA*X
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2016-06-20 10:52:54 +02:00 |
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Yann Garniron
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79cbe7b7f1
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slow but working experimental lambda
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2016-06-15 10:07:00 +02:00 |
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Yann Garniron
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acc8a8bb7e
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dirty - corrected mrcepa/mrcc final PT2
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2016-06-02 12:47:35 +02:00 |
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Yann GARNIRON
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42dc213725
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corrected mrcc for lage systems
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2016-05-27 14:48:27 +02:00 |
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Yann GARNIRON
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39618c4300
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corrected mrsc2 for large systems
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2016-05-26 13:52:48 +02:00 |
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Yann Garniron
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33bd506328
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working mrcc
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2016-05-20 09:44:22 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
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Yann Garniron
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eddc87531e
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zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
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Emmanuel Giner
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e50cfeee02
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Integration for DFT seems to be ok, but need to improve the angular part
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2016-04-21 23:59:50 +02:00 |
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Yann Garniron
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4298ab6ab0
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bug in lambda_mrcc
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2016-04-07 11:13:14 +02:00 |
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