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
Emmanuel Giner
9ee34037ad
added becke_numerical_grid/example.irp.f
2018-12-18 19:03:29 +01:00
d1889024d0
Update todo
2018-12-18 18:33:01 +01:00
Emmanuel Giner
fac770f22d
Merge pull request #37 from scemama/master
...
Need
2018-12-18 18:26:36 +01:00
673f44080c
Need
2018-12-18 18:19:43 +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
3194178dd2
Removed uppercases in filenames
2018-12-18 16:52:15 +01:00
ba839928db
Renaming in lowercase
2018-12-18 16:11:25 +01:00
67e71e5931
Removed dead code
2018-12-18 15:45:40 +01:00
dea9dc9c36
Doc
2018-12-18 09:57:58 +01:00
988d99a242
Fixed QP_MAXMEM
2018-12-14 10:50:30 +01:00
0a48b4fc36
Install fails because of bug in opam installer
2018-12-14 10:29:49 +01:00
218f808554
Env variables in build.ninja
2018-12-14 10:23:59 +01:00
