43a9f7f302
fixed qp_convert
2019-01-12 02:41:16 +01:00
cf2fa908e2
Merge branch 'toto' of github.com:eginer/quantum_package
2019-01-11 19:58:21 +01:00
43c42b05e5
Can extract multiple states
2019-01-11 19:49:48 +01:00
815b7b2d18
Command_line.ml
2019-01-11 19:10:12 +01:00
eginer
9f9f7d7870
changes
2019-01-10 17:52:54 +01:00
bd72bace4e
Doc
2019-01-09 02:45:13 +01:00
bca983cd84
Updated scripts
2019-01-08 18:16:50 +01:00
c48b0fa6f7
Merge branch 'toto' of git://github.com/eginer/quantum_package
2019-01-07 01:43:56 +01:00
61bc71a1c6
Shortened tests for Travis
2019-01-07 00:25:08 +01:00
Emmanuel Giner
55d34c1fc9
minor changes
2019-01-06 20:43:28 +01:00
b3f3a280fe
S^2 penalty and cisd tests
2019-01-03 23:38:02 +01:00
Anthony Scemama
d1c324d8f3
Toto ( #85 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
* added EZFIO.cfg
2019-01-03 14:52:58 +01:00
36234f0822
TODO
2019-01-02 23:22:46 +01:00
a9191d23b2
Documentation
2019-01-02 23:04:13 +01:00
Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
67161ce4e5
TODO
2018-12-28 14:28:21 +01:00
7688feef8f
Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
2018-12-25 10:36:41 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
316695726b
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-21 18:17:48 +01:00
Emmanuel Giner
d186d59d40
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
2018-12-21 18:16:18 +01:00
7409eefcc6
Fixed gitignore
2018-12-21 17:39:45 +01:00
Emmanuel Giner
1b3d4f3514
added README.rst in hf and ks
2018-12-21 16:47:03 +01:00
8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +01:00
d8a515a683
Deactivated cache_compile by default
2018-12-21 15:20:54 +01:00
a7df8e6014
Fixed qp_plugins
2018-12-21 15:05:27 +01:00
69f98a8160
qp_plugins improved
2018-12-21 12:47:50 +01:00
1a4f4db0f2
TODO
2018-12-21 00:49:08 +01:00
898c194219
config files
2018-12-21 00:45:50 +01:00
a4f11b12fe
Updated documentation
2018-12-21 00:13:41 +01:00
d1889024d0
Update todo
2018-12-18 18:33:01 +01:00
3b8f0c3338
Added @eginer's becke_numerical_grid
2018-12-18 18:14:17 +01:00
4b21b8cd0e
Fixed tests
2018-12-18 17:30:16 +01:00
536ac314b1
Documentation
2018-12-18 17:13:54 +01:00
cea7813857
Added files
2018-12-18 17:06:21 +01:00
67e71e5931
Removed dead code
2018-12-18 15:45:40 +01:00
b6adf449a4
gitignore
2018-11-28 09:50:39 +01:00
Anthony Scemama
8f89e3d239
Nocurl ( #75 )
...
* Documentation
* Improved qp_set_frozen_core
* Changed all ishft
* New install script OK
* Variable level shift in HF
2018-11-20 11:33:07 +01:00
bc01ff40d7
User's guide
2018-10-23 23:37:51 +02:00
bf0a68e9b1
Fixed travis
2018-10-19 17:43:12 +02:00
