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 |
|