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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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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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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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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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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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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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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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a7df8e6014
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Fixed qp_plugins
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2018-12-21 15:05:27 +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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1a4f4db0f2
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TODO
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2018-12-21 00:49:08 +01:00 |
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898c194219
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config files
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2018-12-21 00:45:50 +01:00 |
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a4f11b12fe
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Updated documentation
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2018-12-21 00:13:41 +01:00 |
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d1889024d0
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Update todo
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2018-12-18 18:33:01 +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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4b21b8cd0e
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Fixed tests
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2018-12-18 17:30:16 +01:00 |
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536ac314b1
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Documentation
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2018-12-18 17:13:54 +01:00 |
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cea7813857
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Added files
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2018-12-18 17:06:21 +01:00 |
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67e71e5931
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Removed dead code
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2018-12-18 15:45:40 +01:00 |
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b6adf449a4
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gitignore
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2018-11-28 09:50:39 +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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bc01ff40d7
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User's guide
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2018-10-23 23:37:51 +02:00 |
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bf0a68e9b1
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Fixed travis
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2018-10-19 17:43:12 +02:00 |
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