Emmanuel Giner
6d808df0a0
changed the doc
2018-12-29 16:04:53 +01:00
c4fa0677e3
Fixed a few tests
2018-12-28 20:18:34 +01:00
162f96c28b
Merge
2018-12-28 19:44:10 +01:00
Emmanuel Giner
062020ffdc
Toto ( #83 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
2018-12-28 19:41:11 +01:00
56fd098580
README
2018-12-28 19:12:53 +01:00
0aa04f1f30
Working on tests
2018-12-28 18:34:50 +01:00
a7afb7fff0
Fixed a few tests
2018-12-28 18:18:48 +01:00
b5402e5c15
Z-matrix tests
2018-12-28 18:11:49 +01:00
3974f18dcd
Added many test files
2018-12-28 16:09:36 +01:00
Emmanuel Giner
8ce4d462c8
minor changes in README.rst of many src files
2018-12-28 15:08:07 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
67161ce4e5
TODO
2018-12-28 14:28:21 +01:00
d292f00154
gitignore files
2018-12-25 19:24:43 +01:00
467cbc2fdf
n_states=1 in fci test
2018-12-25 18:43:30 +01:00
96bd53d83f
Added tests for CIS and CISD
2018-12-25 18:40:39 +01:00
a058a35204
Fixed tests
2018-12-25 18:19:06 +01:00
916e87951d
Fixed slow SCF
2018-12-25 17:50:46 +01:00
e4b1f333dc
Updated tests
2018-12-25 10:55:40 +01:00
7688feef8f
Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
2018-12-25 10:36:41 +01:00
3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
Emmanuel Giner
3580fa39dd
added pot_ao.irp.f
2018-12-24 00:04:09 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
Emmanuel Giner
9dc1408907
minor modifs in README.rst
2018-12-22 14:44:19 +01:00
Emmanuel Giner
070f98e065
added print_wf
2018-12-22 13:28:32 +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
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
Emmanuel Giner
d6bb9dbe96
cleaning lengthy variables
2018-12-21 14:15:55 +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
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
ec35981925
Better det search key
2018-11-21 15:41:53 +01:00
ec5b3a6863
Accelerated remove_duplicates_in_psi_det
2018-11-21 15:06:14 +01:00
638af5195d
working on remove_duplicates
2018-11-21 14:33:43 +01:00
cb4d11e379
Trying to fix s2
2018-11-21 13:05:54 +01:00
1581ccf70a
Changed default for distributed_davidson
2018-11-21 12:58:20 +01:00
57f2a5597a
Using rPT2 for extrapolation
2018-11-21 12:33:17 +01:00
de90c8cec6
Revert "Removed many WF reads"
...
This reverts commit 5e9cbd49ad
2018-11-21 10:39:25 +01:00
5e9cbd49ad
Removed many WF reads
2018-11-21 10:38:55 +01:00
f7dbd8702e
Accelerated algorithm for S2
2018-11-21 10:26:23 +01:00
a8d6f9946b
Fixed travis
2018-11-20 16:01:08 +01:00
8da4aeefa1
Adjust /proc/*/oom_adj
2018-11-20 14:38:13 +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
437c9b53fb
Accelerated S2
2018-11-20 02:25:16 +01:00
145a8df810
Fixed N_stated_diag_local bug
2018-11-06 22:42:37 +01:00
c7aa11c14c
CITATION.cff
2018-11-05 16:44:51 +01:00
1956469e59
HF convergence
2018-10-30 18:14:22 +01:00
b40e50a4a5
Merge olympe:~/quantum_package
2018-10-30 18:13:46 +01:00
fb99b890b1
Cleaning
2018-10-30 17:35:37 +01:00
e2ea95bd04
Added MRPT_Utils
2018-10-30 17:12:27 +01:00
f313e5b740
Improved HF convergence
2018-10-30 16:00:33 +01:00
