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
e9e768877d
Cleaning scripts
2018-12-21 18:00:47 +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
Emmanuel Giner
fdb6147b0a
merge with toto
2018-12-21 16:36:53 +01:00
8b959ec696
Moved bats files and added qp_test. Need to change travis
2018-12-21 16:34:04 +01:00
Emmanuel Giner
1f4b5e8746
split the erf integrals
2018-12-21 16:14:28 +01:00
d8a515a683
Deactivated cache_compile by default
2018-12-21 15:20:54 +01:00
3e78803d61
Added qp_plugins list -q
2018-12-21 15:19:28 +01:00
d7856dcaa7
Added repository to qp_plugins create
2018-12-21 15:13:33 +01:00
a7df8e6014
Fixed qp_plugins
2018-12-21 15:05:27 +01:00
Emmanuel Giner
43e6f64969
Merge branch 'master' of https://github.com/scemama/quantum_package into toto
2018-12-21 14:19:23 +01:00
Emmanuel Giner
d6bb9dbe96
cleaning lengthy variables
2018-12-21 14:15:55 +01:00
69f98a8160
qp_plugins improved
2018-12-21 12:47:50 +01:00
Emmanuel Giner
92a6be000d
Merge branch 'scemama-master' into toto
2018-12-21 11:47:17 +01:00
Emmanuel Giner
be17b9b064
merge with toto
2018-12-21 11:47:07 +01:00
485dcb83b0
qp_plugins works
2018-12-21 11:41:28 +01:00
4abb7c9444
Fixed compilation
2018-12-21 01:51:39 +01:00
d34184d70c
Makefile
2018-12-21 01:27:12 +01:00
f28bc742a8
Fixing travis
2018-12-21 01:12:51 +01:00
Anthony Scemama
dbdaeae65a
Merge with manu ( #79 )
...
* 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
2018-12-21 00:55:43 +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
Emmanuel Giner
045ebc9441
added kohn_sham
2018-12-20 18:43:29 +01:00
Emmanuel Giner
e2c380a1f3
added kohn_sham_range_separated
2018-12-20 17:55:56 +01:00
Emmanuel Giner
ffee456d62
hatree_fock is ok with scf_utils
2018-12-20 17:52:17 +01:00
Emmanuel Giner
1301bcd305
remove integrals_bielec_erf
2018-12-20 17:17:27 +01:00
Emmanuel Giner
4cadc75ec2
Merge branch 'scemama-master' into toto
2018-12-20 17:12:31 +01:00
Emmanuel Giner
82ec5fa9ba
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
2018-12-20 17:12:01 +01:00
Emmanuel Giner
82279c889f
added slater_rules_mono_bielec.irp.f
2018-12-20 17:01:26 +01:00
36f69cdb43
Renamed integrals
2018-12-20 16:52:57 +01:00
Emmanuel Giner
07a96d2953
added scf_utils
2018-12-20 16:40:54 +01:00
Emmanuel Giner
acf5bd4d52
added dft_utils_two_body which works
2018-12-20 16:07:06 +01:00
a4344fc41f
Removed threshold_selectors
2018-12-19 16:03:21 +01:00
Emmanuel Giner
c1a6002d8c
rm slave_cipsi
2018-12-19 14:58:52 +01:00
Emmanuel Giner
de690db59c
Merge branch 'scemama-master' into toto
2018-12-19 14:57:42 +01:00
Emmanuel Giner
90f2d8b661
rm slave_cipsi
2018-12-19 14:57:28 +01:00
d60d65b08b
Fixed QP_MAXMEM
2018-12-19 14:50:34 +01:00
Emmanuel Giner
e6bb71b88a
added script_CIPSI_RSH.sh
2018-12-19 14:49:58 +01:00
17ec0f5f75
Fixed merge
2018-12-19 14:44:01 +01:00
28bd117554
Merge with @eginer
2018-12-19 14:43:10 +01:00
efc9c449e5
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-19 14:34:20 +01:00
Anthony Scemama
0142a2402e
Marcon demission! ( #78 )
...
* 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
2018-12-19 14:34:00 +01:00
1e2255ac88
Fixed tests
2018-12-19 14:33:42 +01:00
Emmanuel Giner
02c8e66980
added dft_utils_two_body and it compilates
2018-12-19 12:40:48 +01:00
Emmanuel Giner
430cbc91e2
added dft_utils_one_body
2018-12-18 20:32:32 +01:00
Emmanuel Giner
bc39df1a01
added density_for_dft, dft_keywords and data_energy_and_density
2018-12-18 19:56:00 +01:00
Emmanuel Giner
a750ed71cc
added exemples for determinants and bitmask
2018-12-18 19:05:32 +01:00
