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
898c194219
config files
2018-12-21 00:45:50 +01:00
36f69cdb43
Renamed integrals
2018-12-20 16:52:57 +01:00
a4344fc41f
Removed threshold_selectors
2018-12-19 16:03:21 +01:00
d60d65b08b
Fixed QP_MAXMEM
2018-12-19 14:50:34 +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
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
988d99a242
Fixed QP_MAXMEM
2018-12-14 10:50:30 +01:00
d9fbf39038
Bug in IRPF90 when program is in a comment
2018-12-14 09:41:36 +01:00
fe33840e18
Forgot memory.irp.f
2018-12-14 09:37:28 +01:00
5edb9bc087
Check memory in Davidson
2018-12-13 17:11:07 +01:00
c70cd43bcc
Check memory in Davidson
2018-12-13 17:05:03 +01:00
8eed3cc30f
Check memory
2018-12-13 16:54:28 +01:00
1838a3160e
Introduced remove_duplicates again
2018-12-01 01:18:00 +01:00
ee35e7f619
Removed test
2018-12-01 00:58:34 +01:00
34ba5d4fd4
Fixed Segfault
2018-12-01 00:55:39 +01:00
b9d7611af4
Expected s2
2018-11-30 19:04:57 +01:00
21d05dc9eb
Minor change
2018-11-30 09:52:36 +01:00
06da1680a3
Better S2 selection
2018-11-28 23:47:43 +01:00
82bcffa364
Fixed non-converging davidson
2018-11-28 22:35:00 +01:00
8ee025602e
Limit number of selected dets
2018-11-28 16:50:16 +01:00
8f294a6b80
More verbose ZMQ errors
2018-11-28 11:03:10 +01:00
b6adf449a4
gitignore
2018-11-28 09:50:39 +01:00
05aee6b8a8
Merge branch 'master' of github.com:scemama/quantum_package
2018-11-28 09:36:38 +01:00
abcf5e0c4f
Merge branch 'master' of github.com:scemama/quantum_package
2018-11-28 09:37:33 +01:00
8186c4d93f
gitignore
2018-11-28 09:37:27 +01:00
b280940974
Updated davidson
2018-11-27 14:01:06 +01:00
1f0dcab9b7
s2_eig
2018-11-27 00:17:53 +01:00
d7f7b8ca52
Modified qp_export_as_tgz
2018-11-26 23:05:14 +01:00
2929828ae3
Working on doc
2018-11-26 13:45:32 +01:00
b8d97dc5a5
Working on doc
2018-11-23 18:01:22 +01:00
1ac2423571
Working on doc
2018-11-23 17:00:51 +01:00
e251c2f147
Fixed SOP
2018-11-22 01:18:17 +01:00
c78fde9523
Fixed SOP
2018-11-21 23:34:17 +01:00
a77093577e
Introduced SOP-PT
2018-11-21 22:54:05 +01:00
63aa16cc53
Fixed qp_run PT2
2018-11-21 21:01:28 +01:00
