10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 21:03:49 +01:00
Commit Graph

79 Commits

Author SHA1 Message Date
v1j4y
e9b3f0527e Added a function to get all single excitation on cfg and identify the type #143. 2021-02-01 08:53:24 +01:00
v1j4y
210dfd3034 Added a function to perform a single excitation on cfg and identify the type #143. 2021-01-31 21:59:49 +01:00
v1j4y
1a8dc02b5a Added a function to perform a single excitation on cfg and identify the type. 2021-01-31 21:58:33 +01:00
3274c9a4af Fixed configurations.irp.f 2021-01-30 00:29:07 +01:00
v1j4y
d3c300483a Now ApqIJcontainer seems to be set up. 2021-01-29 23:49:12 +01:00
v1j4y
a8424c6d3b Added provider for getting the #143. 2021-01-28 21:10:45 +01:00
v1j4y
1a896cf005 Added provider for getting the dimensions of AIJpq tensor #143. 2021-01-28 20:20:25 +01:00
v1j4y
0f9c1e6cb3 Working on building the prototype matrix AIJpq #143. 2021-01-28 02:14:59 +01:00
46ce8a3c17 Fixed doc 2021-01-25 22:54:59 +01:00
f58e9c0127 Merge dev 2021-01-25 22:51:22 +01:00
2785a7f4cd cfg->det 2021-01-25 22:47:43 +01:00
091bc0e13c Merge branch 'dev' into csf 2021-01-25 18:41:48 +01:00
df6d2a73a4 Merge 2021-01-25 18:41:41 +01:00
6553b53d1d Restore Davidson task size 2021-01-24 11:30:49 +01:00
9ea755c757 Binary search in det to configuration 2021-01-21 22:28:13 +01:00
6a10d02c19 Singly excited cfg 2021-01-15 00:07:59 +01:00
23f3850904 Added do_single_excitation_cfg, single-exc wrt cfg 2021-01-14 23:30:13 +01:00
bac477cf39 Added debug_cfg 2021-01-14 23:28:37 +01:00
db8c0a33c5 Merge branch 'dev' into csf 2020-12-23 02:48:52 +01:00
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +01:00
fa2102c8d7 Moved selection_weight 2020-12-23 02:44:28 +01:00
239ba03231 Fixed multi-state exc_max 2020-12-22 01:36:04 +01:00
a982b0d196 Global Replacement of 'occupation pattern' with 'configuration' 2020-12-22 00:55:14 +01:00
23a96f54ac Multi-state Exc_max 2020-12-22 00:27:09 +01:00
e614511261 Sort CFG by seniority 2020-12-16 01:50:02 +01:00
c413f07691 Minor changes 2020-12-15 23:46:19 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
50bc1b0d3c Set zeros in CIS wave functions 2020-11-11 01:27:33 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
fd7825ea74 Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
Kevin Gasperich
770b4f6628
compute s_z2_sz in diag_S_mat_elem 2020-08-21 12:30:14 -05:00
b97a6004d3 Update cache for travis 2020-08-07 19:32:36 +02:00
27369e5df8 Commented ZMH_HWM 2020-04-21 23:30:37 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
be3aa1af71 Removed divide by zero for travis 2020-03-18 10:50:16 +01:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
22e54cecd1 Fixed broken filter_integrals in h_apply 2020-03-06 15:47:33 +01:00
28578c0562 use zmq_f77_free.h 2020-03-05 08:51:39 +01:00
547fea1d58 Sorted and uniqued REPLACE file 2020-02-26 09:52:48 +01:00
e4734e9480 Removed old ZMQ-PT2 routines 2020-02-26 09:48:31 +01:00
5c404a21d9 Merge branch 'master' into dev 2020-02-20 20:51:32 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f 2020-02-20 12:49:34 -06:00
82e68255b2
Removed qmcpack specific function 2020-02-12 13:08:05 -06:00
c50707568c New weights in selection 2020-01-07 15:48:37 +01:00
9fd07ced0e Merge branch 'master' into dev 2020-01-07 11:44:20 +01:00
Anouar Benali
aded338cc5 Fix for save_for_qmcpack (#72) 2020-01-02 13:17:17 -06:00
0b2fe07290 New selection scheme with SA, variance and rPT2 2019-12-17 10:54:03 +01:00
08d197ebbb Optimizations 2019-11-18 20:06:05 +01:00