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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-07 22:53:57 +01:00
Commit Graph

34 Commits

Author SHA1 Message Date
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
5947026af0 Fix update_README.py 2015-04-13 10:55:48 +02:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
6b2496d0ed Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
85d611c1ba Compiles with gfortran. Closes #33 2015-03-24 09:39:13 +01:00
Manu
1291270ee9 modified minor things in DDCI 2015-03-16 17:18:52 +01:00
Manu
0ac8bc5b0b add inact bitmask/virtual bitmasks and 2h-2p filter 2015-03-16 14:39:31 +01:00
b358afb610 Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
c6886056b3 Bitmasks documentation 2015-03-02 10:38:06 +01:00
7a71170f5f Bitmasks documentation 2015-03-02 10:32:04 +01:00
9676f62674 A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
Manu
5a49f18d65 Minor modifs 2014-11-12 14:26:57 +01:00
Manu
4beca8f42d Starting work on DDCI 2014-10-24 19:28:54 +02:00
cb509d2d93 Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
Manu
ce7ee6cc6f Fixed bug in FCI 2014-07-16 15:35:51 +02:00
ff86d51c5f Hartree-Fock works well 2014-06-25 14:58:58 +02:00
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +02:00
c4cfc0b3d6 Corrected bitmask bug for Multi-reference 2014-06-03 19:14:12 +02:00
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +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
64a14b52e9 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +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
65cef0f6e6 Documented MOs 2014-04-10 22:27:05 +02:00
fa9984c495 Documented MOs 2014-04-10 22:17:26 +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
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