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f88bbbf11a
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Documentation
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2019-01-07 00:39:54 +01:00 |
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af55bf49a1
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A lot of renaming
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2019-01-05 01:11:55 +01:00 |
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d292f00154
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gitignore files
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2018-12-25 19:24:43 +01:00 |
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7688feef8f
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Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
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2018-12-25 10:36:41 +01:00 |
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Emmanuel Giner
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9dc1408907
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minor modifs in README.rst
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2018-12-22 14:44:19 +01:00 |
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316695726b
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-12-21 18:17:48 +01:00 |
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Emmanuel Giner
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d186d59d40
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poule au pot (#80)
* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
* added script_CIPSI_RSH.sh
* rm slave_cipsi
* rm slave_cipsi
* added dft_utils_two_body which works
* added scf_utils
* added slater_rules_mono_bielec.irp.f
* remove integrals_bielec_erf
* hatree_fock is ok with scf_utils
* added kohn_sham_range_separated
* added kohn_sham
* cleaning lengthy variables
* split the erf integrals
* added README.rst in hf and ks
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2018-12-21 18:16:18 +01:00 |
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7409eefcc6
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Fixed gitignore
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2018-12-21 17:39:45 +01:00 |
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Emmanuel Giner
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1f4b5e8746
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split the erf integrals
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2018-12-21 16:14:28 +01:00 |
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69f98a8160
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qp_plugins improved
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2018-12-21 12:47:50 +01:00 |
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36f69cdb43
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Renamed integrals
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2018-12-20 16:52:57 +01:00 |
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3b8f0c3338
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Added @eginer's becke_numerical_grid
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2018-12-18 18:14:17 +01:00 |
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ba839928db
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Renaming in lowercase
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2018-12-18 16:11:25 +01:00 |
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8f294a6b80
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More verbose ZMQ errors
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2018-11-28 11:03:10 +01:00 |
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2929828ae3
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Working on doc
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2018-11-26 13:45:32 +01:00 |
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Anthony Scemama
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8f89e3d239
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Nocurl (#75)
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
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2018-11-20 11:33:07 +01:00 |
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76cc05f7cd
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Save MRCC WF
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2018-07-24 17:59:14 +02:00 |
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6c1040c766
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Added 6-31g+
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2018-07-17 14:42:15 +02:00 |
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7e7080dba3
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Added AVnZ-BFD
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2018-03-14 10:09:09 +01:00 |
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c4a2b1f9a0
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Removed useless file
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2017-12-19 18:28:53 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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407abf5d77
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Added character tables
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2017-12-15 19:24:18 +01:00 |
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22e08fa6d6
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Fixed bug
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2017-06-19 11:14:03 +02:00 |
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4ea46f2b58
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Add Titanium image
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2016-10-07 21:06:11 +02:00 |
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bcade01e46
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Added Titanium image
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2016-10-07 20:58:30 +02:00 |
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c99b0cb299
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Missing empty lines at end of basis sets
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2016-09-20 09:49:20 +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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4b56ae9a3f
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Merge branch 'LCPQ-master'
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2016-07-06 11:30:47 +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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Anthony Scemama
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1bb1575da2
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Merge pull request #167 from scemama/master
OpenMP Bug corrected
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2016-06-06 23:30:11 +02:00 |
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177bcb0854
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Corrected pseudos
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2016-04-04 12:25:47 +02:00 |
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809cf9b045
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Added more atoms in pseudo
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2016-04-04 11:48:13 +02:00 |
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e125ab3e0e
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Added Trail-Needs small core pseudos
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2016-04-03 18:19:35 +02:00 |
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1754dfaca7
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Added Trail-Needs pseudopotentials
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2016-04-03 17:08:34 +02:00 |
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Anthony Scemama
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5065178bb1
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QP Logo
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2016-03-19 18:22:09 +01:00 |
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TApplencourt
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92094534e2
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Fix qmc pack converter
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2016-03-07 10:51:11 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +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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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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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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Thomas Applencourt
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e6e78a521c
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installation zlib OK
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2015-06-08 20:46:36 +02:00 |
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Thomas Applencourt
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4ce217a354
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n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance
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2015-05-12 15:14:54 +02:00 |
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Thomas Applencourt
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dcd4017cb9
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Fix conflict
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2015-04-20 16:08:19 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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78d42e2455
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Add ezfio_dir to optional keyword in EZFIO.cfg
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2015-04-20 09:48:38 +02:00 |
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Thomas Applencourt
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db558258b2
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Remove WILL be DELETED and change ezfio_with_default in concequance
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2015-04-20 09:11:12 +02:00 |
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030c89b957
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Solved True/true problem
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2015-04-19 16:45:31 +02:00 |
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