|
|
8343697d6f
|
Removed touch in copy_H_apply_buffer_to_wf
|
2014-10-15 14:06:47 +02:00 |
|
|
|
85709d2fd4
|
Eigenstate of S^2 OK
|
2014-10-15 10:08:00 +02:00 |
|
|
|
5119450119
|
Accelerated openmp selection
|
2014-10-14 17:30:30 +02:00 |
|
|
|
1f17af5306
|
NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
|
2014-10-08 23:24:55 +02:00 |
|
|
|
0ee2a47d2e
|
Improved qpackage command
|
2014-10-08 23:06:47 +02:00 |
|
|
|
9a439a25ac
|
Added progress bar
|
2014-10-02 01:06:13 +02:00 |
|
|
|
3cc8fca451
|
Fixed issue #12
|
2014-09-29 20:36:48 +02:00 |
|
|
|
cf475aedf7
|
Acceleration
|
2014-09-06 00:51:55 +02:00 |
|
|
|
b2e65031e6
|
Acceleration : parallelism of PT2
|
2014-09-05 23:55:03 +02:00 |
|
|
|
61771af83a
|
Removed H_apply_threshold
|
2014-07-29 12:11:26 +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 |
|
Manu
|
762fbd41cc
|
parameters.irp.f
|
2014-07-09 22:44:42 +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 |
|
Manu
|
09b43e57e0
|
add CID, CID_selected, CID_SC2_selected, just for fun ...
|
2014-06-11 00:44:07 +02:00 |
|
|
|
5818f4f255
|
Bug corrected in saved wave function
|
2014-06-09 00:34:36 +02:00 |
|
|
|
0385ded0e4
|
Restart does not work
|
2014-06-08 00:22:43 +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 |
|
|
|
c4cfc0b3d6
|
Corrected bitmask bug for Multi-reference
|
2014-06-03 19:14:12 +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 |
|
|
|
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 |
|
|
|
0dc90dbde8
|
Updated FCI
|
2014-05-29 01:38:46 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
|
2014-05-16 09:42:28 +02:00 |
|
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
