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Commit Graph

502 Commits

Author SHA1 Message Date
942b9339c6 Added ezfio_defaults in data 2014-07-29 14:23:33 +02:00
Manu
a282c8d4ae Wall_0 2014-07-16 14:03:05 +02:00
Manu
a3f1fce4aa selectors_max fixed 2014-06-27 10:36:40 +02:00
c95e93b0c5 Added qpackage run command 2014-06-27 01:27:09 +02:00
a8e0869151 Added qpackage run command 2014-06-27 01:26:46 +02:00
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
0fb0b9e2ec Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +02:00
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +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
c91e1749f2 Accelerated selection 2014-06-02 21:43:55 +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
60faffaae5 Prints in selection 2014-05-31 01:18:02 +02:00
Manu
868ef807bd CISD_SC2 ok, CISD_SC2_selected ok 2014-05-30 18:07:04 +02:00
ab799d5acb Multistate corrected 2014-05-29 03:40:06 +02:00
1ba8f49949 Corrected bugs 2014-05-28 23:12:00 +02:00
9897ba6c19 CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00
d8350efb49 Davidson convergence criteria 2014-05-27 00:19:03 +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
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
a345c0ce31 Dangerous commit 2014-05-21 16:37:54 +02:00
80f863ef3a Accelerated Davidson 2014-05-17 14:20:55 +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
0764aa259d Added Mono Integrals. Works in openMP 2014-04-16 22:16:32 +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
1e5c09f75a Fetch input MD5 files from the web into cache directory 2014-04-07 15:57:57 +02:00
950876f794 Removed wget requirement 2014-04-07 15:45:19 +02:00
346731bddc Renamed test inputs 2014-04-07 15:18:11 +02:00
550547e54b Added checked inputs for tests. 2014-04-07 00:39:18 +02:00
796394d798 Bugs in unarchive EZFIO 2014-04-05 01:07:42 +02:00
99b4de3939 Archive and unarchive EZFIO input files works 2014-04-04 01:34:33 +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
c7768ba335 Added MD5 archive script for test input files 2014-04-03 17:43:50 +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
20ed8c923a Simplified Makefiles 2014-04-03 11:28:54 +02:00
f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
a89f032e15 Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
d649150543 Added scripts 2014-04-03 01:45:22 +02:00
20e3488df7 Add scripts and .gitignore 2014-04-01 11:34:35 +02:00