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b49fd6280d
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Moved threshold_perturbation_pt2
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2016-11-10 14:24:54 +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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05e641de97
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warning
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2016-11-02 16:11:13 +01:00 |
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cbdc8f68d7
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Corrected diagonalize_CI
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2016-09-30 15:12:17 +02:00 |
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e3114aa566
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Added dummy selection
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2016-09-28 21:14:35 +02:00 |
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c5501ef1f9
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Include S^2 inside davidson
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2016-09-27 15:55:38 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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d171e34a38
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Save Mono integrals to disk
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2016-09-22 11:28:27 +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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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +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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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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732fa657f0
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pseudo
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2016-08-05 23:51:24 +02:00 |
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Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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garniron
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b3df66cd89
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Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +02:00 |
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Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
|
2016-07-19 10:15:26 +02:00 |
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8e02fe0497
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Selection criterion fixed in var_pt2_ratio
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2016-07-05 14:03:03 +02:00 |
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f00f11830e
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Upgraded ZeroMQ
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2016-06-06 10:56:28 +02:00 |
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c551af4de6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-06-06 09:32:44 +02:00 |
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16ac743aac
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OpenMP lock bug
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2016-06-06 09:31:51 +02:00 |
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caa3e3f6a6
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Added nuclear repulsion
|
2016-05-30 01:37:08 +02:00 |
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3eaec55215
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Forgot file
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2016-05-30 00:42:39 +02:00 |
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3781ca757e
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Introduces full_ci_dressed
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2016-05-30 00:29:37 +02:00 |
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3f2f870281
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ZMQ socket options
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2016-05-26 12:12:43 +02:00 |
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08e557dac4
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Repaired ZMQ
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2016-05-10 23:21:38 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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37f091845c
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Updated lambda MRCC
|
2016-03-29 14:13:02 +02:00 |
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20a857c446
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Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
|
2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
caffarel
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df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
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60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
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696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
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ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
Yann Garniron
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cad30f56f9
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connected_to_ref
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2015-10-25 21:23:12 +01:00 |
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5470e05913
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Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
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e28de8a15e
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Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/README.rst
plugins/MRCC_Utils/README.rst
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-10-16 13:55:32 +02:00 |
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Yann Garniron
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bbbc72341a
|
minilist primitive/tri par alpha en cours
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2015-10-16 13:06:19 +02:00 |
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dc3cfb9dbd
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English
|
2015-10-06 15:33:11 +02:00 |
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3ca25bc422
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Merge branch 'master' of lpqlx139:quantum_package
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2015-09-22 09:36:41 +02:00 |
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914e88e366
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Cleaned gitignore
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2015-09-22 09:36:31 +02:00 |
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f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
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