|
|
7e4d08f51f
|
Update Davidson parameters
|
2021-01-21 11:03:19 +01:00 |
|
|
|
0c3c5fd926
|
Davidson optimization
|
2021-01-21 10:52:33 +01:00 |
|
|
|
340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
|
|
|
362dd42ddc
|
Increased task size in Davidson
|
2021-01-20 13:17:35 +01:00 |
|
|
|
de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
|
|
|
ec9b50373a
|
RELEASE_NOTES
|
2021-01-19 18:29:27 +01:00 |
|
|
|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +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 |
|
|
|
07ceaa4eae
|
Merge branch 'dev' into csf
|
2021-01-14 22:50:58 +01:00 |
|
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +01:00 |
|
|
|
8953f052b4
|
Accelerate H Psi when c_i=0
|
2021-01-04 22:15:46 +01:00 |
|
|
|
6377f4df63
|
Merge branch 'dev' into csf
|
2020-12-29 01:37:48 +01:00 |
|
Travis
|
b4fce4c594
|
Fixed gmp
|
2020-12-29 01:27:40 +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 |
|
|
|
ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
|
|
|
aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
|
|
|
a97ca302c7
|
Fixed svd
|
2020-12-23 02:45:20 +01:00 |
|
|
|
ffc909eb09
|
Fixing shiftedbk
|
2020-12-23 02:45:08 +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 |
|
|
|
61a9c8d29f
|
Minor changes
|
2020-12-16 11:05:55 +01:00 |
|
|
|
f3078ed2e2
|
Put back org file instead of tex
|
2020-12-16 11:04:48 +01:00 |
|
|
|
e614511261
|
Sort CFG by seniority
|
2020-12-16 01:50:02 +01:00 |
|
|
|
b3e9c49514
|
Added RELEASE_NOTES.org
|
2020-12-15 23:52:17 +01:00 |
|
|
|
46767a43a3
|
Added AUTHORS file
|
2020-12-15 23:51:55 +01:00 |
|
|
|
075933e823
|
Moved notes into Notes_CSF
|
2020-12-15 23:47:27 +01:00 |
|
|
|
c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
|
|
|
a8cc64721c
|
cleaned gitignore
|
2020-12-15 22:24:08 +01:00 |
|
|
|
f3d7120abd
|
Merge branch 'dev' into csf
|
2020-12-15 22:19:49 +01:00 |
|
|
|
623d131438
|
Reset correct version of irpf90
|
2020-12-15 22:18:37 +01:00 |
|
|
|
1da715d8f2
|
Faster compilation
|
2020-12-15 18:40:37 +01:00 |
|
|
|
c56ed07587
|
PDF for Vijay
|
2020-12-14 14:10:03 +01:00 |
|
|
|
ddb4887cd2
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2020-12-14 14:09:31 +01:00 |
|
vijay
|
8b6865093d
|
Added the part on sigma-vector (#143)
|
2020-12-14 09:24:08 +01:00 |
|
|
|
957ae92776
|
Comments
|
2020-12-12 01:33:40 +01:00 |
|
|
|
434a8f11ec
|
Merge branch 'dev' into csf
|
2020-12-11 00:14:00 +01:00 |
|
|
|
52d4980f56
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-11 00:13:38 +01:00 |
|
|
|
b09586d261
|
Updated submodules
|
2020-12-11 00:13:28 +01:00 |
|
|
|
936c3cdf22
|
Added excitation_max
|
2020-12-10 18:22:16 +01:00 |
|
|
|
a854d5a4c5
|
Moved seniority in CIPSI
|
2020-12-10 17:54:50 +01:00 |
|
|
|
e25c8abb0f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-10 10:43:41 +01:00 |
|
|
|
ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
|
|
|
71126eed8a
|
Merge branch 'dev' into csf
|
2020-12-08 23:19:08 +01:00 |
|
|
|
92ac2d2eea
|
Reset Huckel guess
|
2020-12-08 23:18:47 +01:00 |
|
|
|
2bcd83fb07
|
Merge branch 'dev' into csf
|
2020-12-08 22:34:01 +01:00 |
|
