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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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6162685051
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Corrected qp_print_basis
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2016-01-26 15:17:25 +01:00 |
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6361e1bf9c
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Merge thomas
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2016-01-26 15:05:46 +01:00 |
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8a5585c4be
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
ocaml/qp_create_ezfio_from_xyz.ml
ocaml/qp_edit.ml
tests/bats/qp.bats
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2016-01-26 14:43:09 +01:00 |
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6281d6b658
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Added basis sets as text files.
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2016-01-25 23:38:07 +01:00 |
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42b0f7ed13
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Pseudo is set by ocaml functions
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2016-01-25 22:45:23 +01:00 |
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4696e3d5a9
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Pseudo in OCaml
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2016-01-25 15:44:15 +01:00 |
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TApplencourt
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377831ff6f
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Add qmcpack pack converter
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2016-01-15 11:52:32 +01:00 |
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Thomas Applencourt
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eae5729c85
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Merge pull request #31 from scemama/master
Merge with Scema
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2016-01-14 17:05:16 +01:00 |
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391c7b3362
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source quantum_package.rc in travis
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2016-01-14 17:03:55 +01:00 |
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TApplencourt
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f8d44cc0c5
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Fixing issue
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2016-01-14 17:00:46 +01:00 |
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TApplencourt
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1969a463fe
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Some modif for the interface with qmcpack
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2016-01-14 15:18:31 +01:00 |
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TApplencourt
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d8fa797cf8
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Add basis set in qp
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2016-01-14 15:17:57 +01:00 |
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06cada2d92
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Minor changes in tests
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2016-01-06 20:53:40 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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b39ae633a4
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1.d-4 threshold in orthonormalization
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2015-12-08 15:43:36 +01:00 |
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f51269dd79
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Corrected date in Git.ml
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2015-12-08 14:40:23 +01:00 |
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cdb7f35e48
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tput sgr0 after vim
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2015-12-08 12:21:05 +01:00 |
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88205e0b25
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Added Git.ml generation in ocaml
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2015-12-08 11:39:24 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +01:00 |
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989b087f59
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Merge lpqsv26:/home/caffarel/quantum_package
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2015-12-04 20:08:25 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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cdf11866c4
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Created task server in ocaml
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2015-12-03 23:51:10 +01:00 |
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408862dc1b
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Exists -> exist
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2015-12-01 23:16:04 +01:00 |
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7f4634e49b
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Isolated SVD routine
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2015-11-27 10:15:46 +01:00 |
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4855837019
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tput init -> tput sgr0
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2015-11-27 09:37:16 +01:00 |
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281c6aae33
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Added tput after vim
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2015-11-27 09:20:28 +01:00 |
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89a376512a
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Added list of basis sets
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2015-11-25 23:46:09 +01:00 |
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aaa780358e
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Typo
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2015-11-25 10:46:53 +01:00 |
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5fb8b03e67
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Documentation
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2015-11-24 17:31:22 +01:00 |
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e432dc8ea3
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Added possibility to put a basis set in a file
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2015-11-24 17:21:38 +01:00 |
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ccf7f5a741
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Corrected bug with multiple basis sets
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2015-11-22 15:18:51 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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ca780fa6bd
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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
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2015-11-07 01:38:20 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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efe8cbe28d
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Sort gitignore in ocaml
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2015-10-17 15:54:29 +02:00 |
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e01ac55470
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Bug in pseudo
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2015-10-17 15:01:15 +02:00 |
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1363b436e3
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Accelerated pseudopotentials
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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
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2015-10-16 13:55:32 +02:00 |
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Yann Garniron
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bbbc72341a
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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
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2015-10-06 15:33:11 +02:00 |
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6476d432be
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Added EZFIO.cfg for CISD
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2015-09-22 09:47:07 +02:00 |
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2d493fe9c0
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MRCC Manu
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2015-09-08 15:29:05 +02:00 |
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01699dd0c1
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i_H_j_phase_out missing in previous commit
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2015-07-28 18:57:43 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
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2015-07-28 18:36:50 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +02:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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72dbdff2c6
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Add truncate_wf in Determinants
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2015-07-03 14:55:09 +02:00 |
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