|
cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
|
|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
|
563a8bea4d
|
Added xyz types in symmetry (ocaml)
|
2014-08-27 16:38:13 +02:00 |
|
|
9bffc0883b
|
Added molecule in ocaml
|
2014-08-24 20:00:26 +02:00 |
|
|
96de00ea77
|
Removed check_output in update_README.py
|
2014-08-24 17:22:12 +02:00 |
|
Manu
|
1229781220
|
Bug in map_integrals.irp.d fixed
|
2014-08-21 11:14:30 +02:00 |
|
Manu
|
8a966ed732
|
Bug fixed in perturbation_projected_sc2
|
2014-08-16 19:00:29 +02:00 |
|
Manu
|
6f805d17d5
|
CISD_SC2_selection with n_det_max_cisd_sc2, pt2_max and do_pt2_end
|
2014-08-16 16:06:27 +02:00 |
|
|
942b9339c6
|
Added ezfio_defaults in data
|
2014-07-29 14:23:33 +02:00 |
|
|
61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +02:00 |
|
|
590c5628e4
|
setup_environment.sh bug solved
|
2014-07-28 14:09:55 +02:00 |
|
Manu
|
ce7ee6cc6f
|
Fixed bug in FCI
|
2014-07-16 15:35:51 +02:00 |
|
Manu
|
a282c8d4ae
|
Wall_0
|
2014-07-16 14:03:05 +02:00 |
|
|
275fe6aca8
|
test.irp.f is now checked
|
2014-07-14 18:52:32 +02:00 |
|
|
8fe64c8b9b
|
Corrected tests in AOs
|
2014-07-14 18:45:10 +02:00 |
|
|
a9f871cd49
|
Hartree-Fock fixed when ao_num /= mo_tot_num
|
2014-07-14 17:38:03 +02:00 |
|
|
849c57e6d9
|
Changed control-C to sig_usr2
|
2014-07-14 17:10:50 +02:00 |
|
Manu
|
c9929fb92d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-07-12 12:21:12 +02:00 |
|
Manu
|
8bb8e1f7c2
|
CIS_DT cleaned, add Full_ci/parameters.irp.f
|
2014-07-12 12:20:53 +02:00 |
|
|
7fed44c5ad
|
Started to introduce coarray Fortran in integrals
|
2014-07-10 02:33:46 +02:00 |
|
Manu
|
762fbd41cc
|
parameters.irp.f
|
2014-07-09 22:44:42 +02:00 |
|
|
17c157a1f3
|
save wavefunction general merged
|
2014-07-09 14:52:42 +02:00 |
|
Manu
|
964a245737
|
add CIS full for starting with CIS wave function
|
2014-07-09 00:41:08 +02:00 |
|
Manu
|
23351d6896
|
do not read wf systematic
|
2014-06-27 10:16:40 +02:00 |
|
Manu
|
985562b645
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-26 15:02:33 +02:00 |
|
|
974636b265
|
Generators were broken in previous commit
|
2014-06-26 09:30:06 +02:00 |
|
|
ff86d51c5f
|
Hartree-Fock works well
|
2014-06-25 14:58:58 +02:00 |
|
Manu
|
fee0041769
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/MOGuess/NEEDED_MODULES
|
2014-06-25 00:14:04 +02:00 |
|
Manu
|
3956533b84
|
add NEEDED_MODULES in MOguess
|
2014-06-25 00:13:17 +02:00 |
|
|
f3fc0fdb8a
|
Natural orbitals implemented
|
2014-06-20 18:35:26 +02:00 |
|
|
0fb0b9e2ec
|
Put do_mono/diexcitations in generate_h_apply.py
|
2014-06-20 15:23:04 +02:00 |
|
|
62a5e15126
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/HF_density_matrix_ao.irp.f
src/Hartree_Fock/mo_SCF_iterations.irp.f
src/MOs/cholesky_mo.irp.f
|
2014-06-19 22:42:49 +02:00 |
|
|
12c47364ca
|
Better Hartree-Fock
|
2014-06-19 22:38:35 +02:00 |
|
|
89a7e3a644
|
DIIS on the way...
|
2014-06-19 17:58:45 +02:00 |
|
|
270dc053fa
|
Bug in generators
|
2014-06-12 23:02:41 +02:00 |
|
|
42d8b4c404
|
Improved Hartree-Fock
|
2014-06-12 22:08:53 +02:00 |
|
|
3beea8d230
|
Added mo_occ and mo_density_matrix providers
|
2014-06-12 16:37:22 +02:00 |
|
|
40df4452cf
|
Added missing NEEDED_MODULES
|
2014-06-12 16:21:20 +02:00 |
|
|
ba3caadcc2
|
Added Cholesky MO routine
|
2014-06-12 16:20:07 +02:00 |
|
Manu
|
09b43e57e0
|
add CID, CID_selected, CID_SC2_selected, just for fun ...
|
2014-06-11 00:44:07 +02:00 |
|
Manu
|
69c38b2b24
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-10 23:08:47 +02:00 |
|
|
5818f4f255
|
Bug corrected in saved wave function
|
2014-06-09 00:34:36 +02:00 |
|
|
fd5a6ce174
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-08 23:58:00 +02:00 |
|
|
0385ded0e4
|
Restart does not work
|
2014-06-08 00:22:43 +02:00 |
|
|
33e8f41268
|
Save wavefunction
|
2014-06-07 22:07:50 +02:00 |
|
|
5c7a4da88d
|
Setup environment repaired
|
2014-06-07 16:44:37 +02:00 |
|
Manu
|
4896d1cc8a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-06 16:22:59 +02:00 |
|
Manu
|
503cea9378
|
add threshold_convergence_SC2
|
2014-06-06 16:22:54 +02:00 |
|
|
103a3d92f4
|
Acceleration for single ref methods
|
2014-06-06 16:19:14 +02:00 |
|
|
7e0b254c48
|
Introduced ib_jb pairs in H_apply
|
2014-06-06 14:51:00 +02:00 |
|
Manu
|
0f8f18497e
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
|
2014-06-05 02:46:36 +02:00 |
|
Manu
|
f985e07211
|
Better selection
|
2014-06-05 02:45:31 +02:00 |
|
|
f6f111dfff
|
Accelerated SC2
|
2014-06-04 21:28:43 +02:00 |
|
Manu
|
e91d11a6af
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-04 17:22:20 +02:00 |
|
Manu
|
61574b3fa0
|
CISD_SC2_selected works
|
2014-06-04 17:22:09 +02:00 |
|
|
c4cfc0b3d6
|
Corrected bitmask bug for Multi-reference
|
2014-06-03 19:14:12 +02:00 |
|
|
66963eefb8
|
Asserts removed
|
2014-06-02 22:41:05 +02:00 |
|
|
dcd5a1274b
|
Previous commit broke SingleRefMethod
|
2014-06-02 21:47:13 +02:00 |
|
|
c91e1749f2
|
Accelerated selection
|
2014-06-02 21:43:55 +02:00 |
|
Manu
|
dbb1a7b7f9
|
mv pert_sc2.irp.f in Perturbation
|
2014-06-02 19:35:42 +02:00 |
|
Manu
|
129fa6a65d
|
modified output in SC2
|
2014-06-02 19:33:42 +02:00 |
|
Manu
|
2bdf2d83f4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-06-02 19:06:15 +02:00 |
|
Manu
|
9e76f5396b
|
mv SC2.irp.f diagonalize_CI_SC2.irp.f
|
2014-06-02 19:06:04 +02:00 |
|
|
79ad24bee4
|
Accelerated openmp
|
2014-06-02 18:49:34 +02:00 |
|
|
a67225a1a3
|
Accelerated det_connections
|
2014-06-02 18:21:17 +02:00 |
|
|
dc3d433d30
|
Even better selection
|
2014-06-02 16:42:33 +02:00 |
|
|
a451a89e5a
|
Accelerated selection using dichotomy
|
2014-06-02 15:18:45 +02:00 |
|
|
cff9652d79
|
Moved all SC2 stuff to SC2 directory
|
2014-06-02 10:45:32 +02:00 |
|
Manu
|
04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
|
2014-06-01 22:03:26 +02:00 |
|
Manu
|
6d53e77423
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-31 11:35:58 +02:00 |
|
Manu
|
3bf8f853f1
|
add NEEDED_MODULES in CISD_SC2
|
2014-05-31 11:35:44 +02:00 |
|
|
60faffaae5
|
Prints in selection
|
2014-05-31 01:18:02 +02:00 |
|
|
3360bdf993
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
|
2014-05-30 23:20:52 +02:00 |
|
|
fbe4531125
|
Acceleration of davidson
|
2014-05-30 23:13:53 +02:00 |
|
|
4feffb008f
|
Corrected filter_connected_davidson
|
2014-05-30 22:48:09 +02:00 |
|
Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
|
|
7cefd341bb
|
Accelerated Davidson with connection map
|
2014-05-30 17:12:10 +02:00 |
|
Manu
|
cbc70ec1db
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-29 10:54:21 +02:00 |
|
|
ab799d5acb
|
Multistate corrected
|
2014-05-29 03:40:06 +02:00 |
|
|
cbf39830bc
|
Added Generators_full module
|
2014-05-29 01:46:50 +02:00 |
|
|
0dc90dbde8
|
Updated FCI
|
2014-05-29 01:38:46 +02:00 |
|
|
1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
Manu
|
07b8e89fed
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-27 17:44:17 +02:00 |
|
|
9897ba6c19
|
CISD selection + MP2 clean
|
2014-05-27 17:30:44 +02:00 |
|
Manu
|
a080aea48d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/Makefile
|
2014-05-27 01:27:51 +02:00 |
|
Manu
|
1ab5559b1a
|
add Dets/Makefile
|
2014-05-27 01:27:08 +02:00 |
|
|
186b3a9e57
|
removed small contributions
|
2014-05-27 00:21:32 +02:00 |
|
|
d8350efb49
|
Davidson convergence criteria
|
2014-05-27 00:19:03 +02:00 |
|
|
9af8b74f4a
|
Add the possibility to abort cleanly a running Davidson or integrals
|
2014-05-26 23:02:29 +02:00 |
|
|
4fca291344
|
Accelerated selection
|
2014-05-26 21:47:38 +02:00 |
|
|
37a639c62c
|
Cleaned selection.
|
2014-05-26 13:09:32 +02:00 |
|
|
583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
|
2014-05-25 01:18:41 +02:00 |
|
|
d5bbe35bff
|
Introduced generators_bitmask in EZFIO
|
2014-05-24 11:01:28 +02:00 |
|
|
1caa90b2ae
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-24 03:55:15 +02:00 |
|
|
412f03f68e
|
Added missing makefile
|
2014-05-24 03:54:18 +02:00 |
|
|
f21604e6fb
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-24 03:46:33 +02:00 |
|
|
741cd36db2
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
|
2014-05-24 03:29:35 +02:00 |
|
|
64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
|
Manu
|
1ffbeb6167
|
add ASSUMPTION.rst
|
2014-05-22 11:24:36 +02:00 |
|
Manu
|
006e0affd0
|
added NEEDED_MODULES Makefile for the CIS_dressed
|
2014-05-22 11:23:45 +02:00 |
|
Manu
|
8860deb8b8
|
add Makefile.config.example
|
2014-05-22 11:17:36 +02:00 |
|
|
6b3c7c29b0
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-21 22:46:49 +02:00 |
|
Manu
|
9e16c5526a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
|
2014-05-21 22:42:13 +02:00 |
|
Manu
|
14c43916ca
|
Changes in /Hartree_Fock/README.srt
|
2014-05-21 22:41:26 +02:00 |
|
|
62811d792b
|
Bug in Lowdin orthonormalization openMP
|
2014-05-21 18:35:14 +02:00 |
|
|
d09b56c60e
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-21 16:37:59 +02:00 |
|
|
a345c0ce31
|
Dangerous commit
|
2014-05-21 16:37:54 +02:00 |
|
Manu
|
3b18250977
|
CIS(DT) works
|
2014-05-19 18:35:56 +02:00 |
|
|
0ddfe658cc
|
Perturbation OK. Need to add tests
|
2014-05-18 22:46:38 +02:00 |
|
Manu
|
f55948890a
|
merged
mend
|
2014-05-17 16:22:22 +02:00 |
|
Manu
|
a346488c3a
|
merged
|
2014-05-17 16:20:51 +02:00 |
|
|
80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
|
|
098a386411
|
Merge lpqlx139:/home/scemama/quantum_package
|
2014-05-16 23:49:25 +02:00 |
|
|
c6d740bb89
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
|
2014-05-16 23:48:47 +02:00 |
|
|
a13266008b
|
Details
|
2014-05-16 23:48:25 +02:00 |
|
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
|
2014-05-16 09:42:28 +02:00 |
|
|
df9efae335
|
Accelerated Davidson
|
2014-05-15 00:28:25 +02:00 |
|
|
e1d2a79b3b
|
Davidson multistates works in a very standard version
|
2014-05-14 22:36:59 +02:00 |
|
|
59c37a79ff
|
Update documentation
|
2014-05-14 00:10:03 +02:00 |
|
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
54d0f4161e
|
Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
|
|
6a9ebb343b
|
Corrected bug in ROHF
|
2014-04-26 00:29:30 +02:00 |
|
|
13d4bf8b0e
|
Accelerated Hartree-Fock
|
2014-04-25 22:43:34 +02:00 |
|
|
7db8b1eab0
|
Hartree-Fock without MO bielec map
|
2014-04-25 22:36:22 +02:00 |
|
|
b9cfe96b17
|
Bug in diag_fock
|
2014-04-25 10:25:05 +02:00 |
|
|
c03132b4f9
|
Minor changes in Hartree-Fock
|
2014-04-24 12:31:15 +02:00 |
|
|
6ad651c46c
|
Added Hartree-Fock in MO basis
|
2014-04-23 22:10:36 +02:00 |
|
|
42490c6e30
|
Documentation
|
2014-04-18 00:17:22 +02:00 |
|
|
cd418ee484
|
Added Bi-electronic integrals module
|
2014-04-17 23:50:51 +02:00 |
|
|
b4904d65df
|
Test in bitmasks
|
2014-04-17 15:10:26 +02:00 |
|
|
0764aa259d
|
Added Mono Integrals. Works in openMP
|
2014-04-16 22:16:32 +02:00 |
|
|
e1ed65a1a6
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
|
2014-04-15 10:45:05 +02:00 |
|
|
726ee68187
|
MO SCF iterations
|
2014-04-15 10:44:22 +02:00 |
|
|
585eb90a77
|
rst format in output directory
|
2014-04-11 01:53:15 +02:00 |
|
|
4a3e16a5ae
|
Added tests for AOs
|
2014-04-10 23:01:15 +02:00 |
|
|
bc5340a751
|
Added tests for Nuclei
|
2014-04-10 22:41:04 +02:00 |
|
|
65cef0f6e6
|
Documented MOs
|
2014-04-10 22:27:05 +02:00 |
|
|
fa9984c495
|
Documented MOs
|
2014-04-10 22:17:26 +02:00 |
|
|
b3cac81524
|
Documented AOs module
|
2014-04-10 22:07:04 +02:00 |
|
|
7ed4489fe1
|
Tests more general
|
2014-04-07 22:47:34 +02:00 |
|
|
74c2658546
|
Run tests in parallel using python multiprocessing pool
|
2014-04-07 21:15:01 +02:00 |
|
|
c70e4591a9
|
Tests for integration
|
2014-04-07 20:01:30 +02:00 |
|
|
48c8616c29
|
Ezfio_files tested
|
2014-04-07 17:36:19 +02:00 |
|
|
65ffb4ad5f
|
Setup testing environment
|
2014-04-07 16:56:29 +02:00 |
|
|
550547e54b
|
Added checked inputs for tests.
|
2014-04-07 00:39:18 +02:00 |
|
|
f0cba523df
|
Auto insert HTTP links to other modules in the README.rst file.
|
2014-04-04 00:47:13 +02:00 |
|
|
166df2ba8d
|
Auto-update README.rst
|
2014-04-04 00:41:43 +02:00 |
|
|
01aae7bf4d
|
Added README.rst in all directories
|
2014-04-03 16:23:27 +02:00 |
|
|
ef42d6ebc4
|
Simplified Makefiles
|
2014-04-03 13:59:51 +02:00 |
|