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2,244 Commits 6 Branches 5 Tags 93 MiB
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1083 Commits

Author SHA1 Message Date
Manu
590cc9574b Working on S^2 2014-10-07 16:23:19 +02:00
Manu
8718f5fd35 minor changes 2014-10-06 15:49:16 +02:00
Anthony Scemama
0a8ebcfbd3 Test fock orb 2014-10-04 09:28:35 +02:00
Anthony Scemama
34d81fc372 MO to AO and AO to MO subroutines 2014-10-03 15:24:04 +02:00
Anthony Scemama
9a439a25ac Added progress bar 2014-10-02 01:06:13 +02:00
Anthony Scemama
444c45a06b Forgot file 2014-10-01 21:00:57 +02:00
Anthony Scemama
3cc8fca451 Fixed issue #12 2014-09-29 20:36:48 +02:00
Anthony Scemama
609cc1b7a4 Accelerated AO integrals 2014-09-26 19:17:00 +02:00
Anthony Scemama
9485610d5d Vector aligned accelerates AO integrals 2014-09-26 14:52:27 +02:00
Anthony Scemama
79457c87fb 15% acceleration in AOs 2014-09-26 14:35:39 +02:00
Anthony Scemama
1efb1c3687 Gained another 21% on AO integrals 2014-09-25 00:35:24 +02:00
Anthony Scemama
56df7257af 35% acceleration of AO integrals 2014-09-24 17:53:52 +02:00
Anthony Scemama
f99c4c16cf Small HF acceleration 2014-09-22 23:41:19 +02:00
Anthony Scemama
466fb8eb50 Safer thresholds in integrals 2014-09-22 22:00:42 +02:00
Anthony Scemama
8842c1ff76 Direct integral driven HF 2014-09-22 21:02:10 +02:00
Anthony Scemama
636d6b2e0d Hartree-Fock is lightning fast 2014-09-22 20:19:56 +02:00
Anthony Scemama
de866cf780 Merge branch 'master' into HF_accel 2014-09-22 18:26:56 +02:00
Anthony Scemama
0f6cecccfa HF small Acceleration 2014-09-22 18:26:22 +02:00
Anthony Scemama
eb25d52e22 Not working 2014-09-20 23:45:18 +02:00
Anthony Scemama
3918134a4f Added Schrwartz screening 2014-09-19 11:35:53 +02:00
Anthony Scemama
1316735589 Added key -> i,j,k,l function in maps 2014-09-19 11:32:45 +02:00
Anthony Scemama
ef46f87bc6 Accelerated Hartree-Fock 2014-09-19 02:01:06 +02:00
Anthony Scemama
0fb8c3b7ae xyz to ezfio works 2014-09-18 17:01:43 +02:00
Anthony Scemama
3c0bdc9572 Added truncate_wf 2014-09-17 12:27:04 +02:00
Anthony Scemama
9bce6b8a2e Added default for n_int in ocaml 2014-09-17 11:49:00 +02:00
Anthony Scemama
cb509d2d93 Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
Anthony Scemama
17c71c3162 Selectors and generators default -> 0.999 of norm 2014-09-06 01:04:48 +02:00
Anthony Scemama
cf475aedf7 Acceleration 2014-09-06 00:51:55 +02:00
Anthony Scemama
b2e65031e6 Acceleration : parallelism of PT2 2014-09-05 23:55:03 +02:00
Anthony Scemama
563a8bea4d Added xyz types in symmetry (ocaml) 2014-08-27 16:38:13 +02:00
Anthony Scemama
9bffc0883b Added molecule in ocaml 2014-08-24 20:00:26 +02:00
Anthony Scemama
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
Anthony Scemama
942b9339c6 Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
Anthony Scemama
61771af83a Removed H_apply_threshold 2014-07-29 12:11:26 +02:00
Anthony Scemama
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
Anthony Scemama
275fe6aca8 test.irp.f is now checked 2014-07-14 18:52:32 +02:00
Anthony Scemama
8fe64c8b9b Corrected tests in AOs 2014-07-14 18:45:10 +02:00
Anthony Scemama
a9f871cd49 Hartree-Fock fixed when ao_num /= mo_tot_num 2014-07-14 17:38:03 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
974636b265 Generators were broken in previous commit 2014-06-26 09:30:06 +02:00
Anthony Scemama
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
Anthony Scemama
f3fc0fdb8a Natural orbitals implemented 2014-06-20 18:35:26 +02:00
Anthony Scemama
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
Anthony Scemama
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
Anthony Scemama
12c47364ca Better Hartree-Fock 2014-06-19 22:38:35 +02:00
Anthony Scemama
89a7e3a644 DIIS on the way... 2014-06-19 17:58:45 +02:00
Anthony Scemama
270dc053fa Bug in generators 2014-06-12 23:02:41 +02:00
Anthony Scemama
42d8b4c404 Improved Hartree-Fock 2014-06-12 22:08:53 +02:00
Anthony Scemama
3beea8d230 Added mo_occ and mo_density_matrix providers 2014-06-12 16:37:22 +02:00
Anthony Scemama
40df4452cf Added missing NEEDED_MODULES 2014-06-12 16:21:20 +02:00
Anthony Scemama
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
Anthony Scemama
5818f4f255 Bug corrected in saved wave function 2014-06-09 00:34:36 +02:00
Anthony Scemama
fd5a6ce174 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-08 23:58:00 +02:00
Anthony Scemama
0385ded0e4 Restart does not work 2014-06-08 00:22:43 +02:00
Anthony Scemama
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +02:00
Anthony Scemama
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
Anthony Scemama
103a3d92f4 Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
c4cfc0b3d6 Corrected bitmask bug for Multi-reference 2014-06-03 19:14:12 +02:00
Anthony Scemama
66963eefb8 Asserts removed 2014-06-02 22:41:05 +02:00
Anthony Scemama
dcd5a1274b Previous commit broke SingleRefMethod 2014-06-02 21:47:13 +02:00
Anthony Scemama
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
Anthony Scemama
79ad24bee4 Accelerated openmp 2014-06-02 18:49:34 +02:00
Anthony Scemama
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +02:00
Anthony Scemama
dc3d433d30 Even better selection 2014-06-02 16:42:33 +02:00
Anthony Scemama
a451a89e5a Accelerated selection using dichotomy 2014-06-02 15:18:45 +02:00
Anthony Scemama
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
Anthony Scemama
60faffaae5 Prints in selection 2014-05-31 01:18:02 +02:00
Anthony Scemama
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
Anthony Scemama
fbe4531125 Acceleration of davidson 2014-05-30 23:13:53 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
ab799d5acb Multistate corrected 2014-05-29 03:40:06 +02:00
Anthony Scemama
cbf39830bc Added Generators_full module 2014-05-29 01:46:50 +02:00
Anthony Scemama
0dc90dbde8 Updated FCI 2014-05-29 01:38:46 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
186b3a9e57 removed small contributions 2014-05-27 00:21:32 +02:00
Anthony Scemama
d8350efb49 Davidson convergence criteria 2014-05-27 00:19:03 +02:00
Anthony Scemama
9af8b74f4a Add the possibility to abort cleanly a running Davidson or integrals 2014-05-26 23:02:29 +02:00
Anthony Scemama
4fca291344 Accelerated selection 2014-05-26 21:47:38 +02:00
Anthony Scemama
37a639c62c Cleaned selection. 2014-05-26 13:09:32 +02:00
Anthony Scemama
583e8859d0 CISD is cleaned. Perturbation/selection is broken 2014-05-25 01:18:41 +02:00
Anthony Scemama
d5bbe35bff Introduced generators_bitmask in EZFIO 2014-05-24 11:01:28 +02:00
Anthony Scemama
1caa90b2ae Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-24 03:55:15 +02:00
Anthony Scemama
412f03f68e Added missing makefile 2014-05-24 03:54:18 +02:00
Anthony Scemama
f21604e6fb Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-24 03:46:33 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
62811d792b Bug in Lowdin orthonormalization openMP 2014-05-21 18:35:14 +02:00
Anthony Scemama
d09b56c60e Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-21 16:37:59 +02:00
Anthony Scemama
a345c0ce31 Dangerous commit 2014-05-21 16:37:54 +02:00
Manu
3b18250977 CIS(DT) works 2014-05-19 18:35:56 +02:00
Anthony Scemama
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
Anthony Scemama
80f863ef3a Accelerated Davidson 2014-05-17 14:20:55 +02:00
Anthony Scemama
098a386411 Merge lpqlx139:/home/scemama/quantum_package 2014-05-16 23:49:25 +02:00
Anthony Scemama
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
Anthony Scemama
a13266008b Details 2014-05-16 23:48:25 +02:00
Anthony Scemama
13ee3531ee Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
Anthony Scemama
df9efae335 Accelerated Davidson 2014-05-15 00:28:25 +02:00
Anthony Scemama
e1d2a79b3b Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00
Anthony Scemama
59c37a79ff Update documentation 2014-05-14 00:10:03 +02:00
Anthony Scemama
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
Anthony Scemama
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00
Anthony Scemama
54d0f4161e Corrected OpenMP bugs 2014-04-26 01:18:26 +02:00
Anthony Scemama
6a9ebb343b Corrected bug in ROHF 2014-04-26 00:29:30 +02:00
Anthony Scemama
13d4bf8b0e Accelerated Hartree-Fock 2014-04-25 22:43:34 +02:00
Anthony Scemama
7db8b1eab0 Hartree-Fock without MO bielec map 2014-04-25 22:36:22 +02:00
Anthony Scemama
b9cfe96b17 Bug in diag_fock 2014-04-25 10:25:05 +02:00
Anthony Scemama
c03132b4f9 Minor changes in Hartree-Fock 2014-04-24 12:31:15 +02:00
Anthony Scemama
6ad651c46c Added Hartree-Fock in MO basis 2014-04-23 22:10:36 +02:00
Anthony Scemama
42490c6e30 Documentation 2014-04-18 00:17:22 +02:00
Anthony Scemama
cd418ee484 Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
Anthony Scemama
b4904d65df Test in bitmasks 2014-04-17 15:10:26 +02:00
Anthony Scemama
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +02:00
Anthony Scemama
e1ed65a1a6 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Utils/README.rst
 2014-04-15 10:45:05 +02:00
Anthony Scemama
726ee68187 MO SCF iterations 2014-04-15 10:44:22 +02:00
Anthony Scemama
585eb90a77 rst format in output directory 2014-04-11 01:53:15 +02:00
Anthony Scemama
4a3e16a5ae Added tests for AOs 2014-04-10 23:01:15 +02:00
Anthony Scemama
bc5340a751 Added tests for Nuclei 2014-04-10 22:41:04 +02:00
Anthony Scemama
65cef0f6e6 Documented MOs 2014-04-10 22:27:05 +02:00
Anthony Scemama
fa9984c495 Documented MOs 2014-04-10 22:17:26 +02:00
Anthony Scemama
b3cac81524 Documented AOs module 2014-04-10 22:07:04 +02:00
Anthony Scemama
7ed4489fe1 Tests more general 2014-04-07 22:47:34 +02:00
Anthony Scemama
74c2658546 Run tests in parallel using python multiprocessing pool 2014-04-07 21:15:01 +02:00
Anthony Scemama
c70e4591a9 Tests for integration 2014-04-07 20:01:30 +02:00
Anthony Scemama
48c8616c29 Ezfio_files tested 2014-04-07 17:36:19 +02:00
Anthony Scemama
65ffb4ad5f Setup testing environment 2014-04-07 16:56:29 +02:00
Anthony Scemama
550547e54b Added checked inputs for tests. 2014-04-07 00:39:18 +02:00
Anthony Scemama
f0cba523df Auto insert HTTP links to other modules in the README.rst file. 2014-04-04 00:47:13 +02:00
Anthony Scemama
166df2ba8d Auto-update README.rst 2014-04-04 00:41:43 +02:00
Anthony Scemama
01aae7bf4d Added README.rst in all directories 2014-04-03 16:23:27 +02:00
Anthony Scemama
ef42d6ebc4 Simplified Makefiles 2014-04-03 13:59:51 +02:00
Anthony Scemama
20ed8c923a Simplified Makefiles 2014-04-03 11:28:54 +02:00
Anthony Scemama
f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
Anthony Scemama
c5ac0c5970 Changed README to rst 2014-04-03 09:19:24 +02:00
Anthony Scemama
a89f032e15 Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
Anthony Scemama
d649150543 Added scripts 2014-04-03 01:45:22 +02:00
Anthony Scemama
6c29d22aa2 Added Utils, Electrons, Ezfio, Nuclei, include, AOs. 2014-04-01 18:38:51 +02:00