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56fd098580
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README
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2018-12-28 19:12:53 +01:00 |
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0aa04f1f30
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Working on tests
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2018-12-28 18:34:50 +01:00 |
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a7afb7fff0
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Fixed a few tests
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2018-12-28 18:18:48 +01:00 |
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b5402e5c15
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Z-matrix tests
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2018-12-28 18:11:49 +01:00 |
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3974f18dcd
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Added many test files
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2018-12-28 16:09:36 +01:00 |
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Emmanuel Giner
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55eb3a8301
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modified some scripts
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2018-12-28 15:08:07 +01:00 |
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Emmanuel Giner
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6e0a411d6b
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added ROHF_b2.gms.out
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2018-12-28 15:08:07 +01:00 |
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Emmanuel Giner
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8ce4d462c8
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minor changes in README.rst of many src files
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2018-12-28 15:08:07 +01:00 |
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aa48b24f0d
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Moved qp_plugins
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2018-12-28 15:06:27 +01:00 |
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67161ce4e5
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TODO
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2018-12-28 14:28:21 +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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ea6afea0a9
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-12-25 19:12:18 +01:00 |
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ed74e3a519
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Documentation
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2018-12-25 19:11:56 +01:00 |
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8e4c531015
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Plugins
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2018-12-25 19:09:41 +01:00 |
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0ba3fdd7a2
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Documentation
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2018-12-25 18:59:11 +01:00 |
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467cbc2fdf
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n_states=1 in fci test
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2018-12-25 18:43:30 +01:00 |
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96bd53d83f
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Added tests for CIS and CISD
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2018-12-25 18:40:39 +01:00 |
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a058a35204
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Fixed tests
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2018-12-25 18:19:06 +01:00 |
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916e87951d
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Fixed slow SCF
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2018-12-25 17:50:46 +01:00 |
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327c4ace53
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Updated tests
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2018-12-25 10:56:56 +01:00 |
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e4b1f333dc
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Updated tests
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2018-12-25 10:55:40 +01:00 |
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81a30fcf1a
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Merge branch 'eginer-toto'
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2018-12-25 10:36:58 +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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3b2a2f66ca
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plugins file in docs
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2018-12-25 10:32:28 +01:00 |
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Emmanuel Giner
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3580fa39dd
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added pot_ao.irp.f
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2018-12-24 00:04:09 +01:00 |
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Emmanuel Giner
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d926b20eab
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some cleaning and more explicit README
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2018-12-23 23:50:31 +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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Emmanuel Giner
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4f60b423bf
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merge alors
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2018-12-22 13:30:25 +01:00 |
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Emmanuel Giner
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070f98e065
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added print_wf
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2018-12-22 13:28:32 +01:00 |
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414df84781
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Installation of external plugin works
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2018-12-21 18:35:56 +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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e9e768877d
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Cleaning scripts
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2018-12-21 18:00:47 +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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1b3d4f3514
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added README.rst in hf and ks
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2018-12-21 16:47:03 +01:00 |
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Emmanuel Giner
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fdb6147b0a
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merge with toto
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2018-12-21 16:36:53 +01:00 |
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8b959ec696
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Moved bats files and added qp_test. Need to change travis
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2018-12-21 16:34:04 +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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d8a515a683
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Deactivated cache_compile by default
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2018-12-21 15:20:54 +01:00 |
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3e78803d61
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Added qp_plugins list -q
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2018-12-21 15:19:28 +01:00 |
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d7856dcaa7
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Added repository to qp_plugins create
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2018-12-21 15:13:33 +01:00 |
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a7df8e6014
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Fixed qp_plugins
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2018-12-21 15:05:27 +01:00 |
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Emmanuel Giner
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43e6f64969
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Merge branch 'master' of https://github.com/scemama/quantum_package into toto
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2018-12-21 14:19:23 +01:00 |
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Emmanuel Giner
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d6bb9dbe96
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cleaning lengthy variables
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2018-12-21 14:15:55 +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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Emmanuel Giner
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92a6be000d
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Merge branch 'scemama-master' into toto
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2018-12-21 11:47:17 +01:00 |
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Emmanuel Giner
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be17b9b064
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merge with toto
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2018-12-21 11:47:07 +01:00 |
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485dcb83b0
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qp_plugins works
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2018-12-21 11:41:28 +01:00 |
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4abb7c9444
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Fixed compilation
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2018-12-21 01:51:39 +01:00 |
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d34184d70c
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Makefile
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2018-12-21 01:27:12 +01:00 |
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