|
|
df6d2a73a4
|
Merge
|
2021-01-25 18:41:41 +01:00 |
|
|
|
b21088af52
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-01-25 10:25:15 +01:00 |
|
|
|
6e1c626f7e
|
Fixed travis scripts
|
2021-01-25 10:24:49 +01:00 |
|
|
|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
|
|
|
7fa1637b91
|
Changed banned
|
2021-01-24 23:09:37 +01:00 |
|
|
|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
|
|
|
a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
|
|
|
9ea755c757
|
Binary search in det to configuration
|
2021-01-21 22:28:13 +01:00 |
|
|
|
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 |
|
Emmanuel Giner
|
f630a0aa4f
|
erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-01-19 19:04:09 +01:00 |
|
bpradines
|
acd9192aa4
|
fixed bug in weird dependence of mu(r)
|
2021-01-19 19:01:52 +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 |
|
bpradines
|
e5da77577f
|
removed stupid dependency on the AO integrals in basis_correction
|
2021-01-14 11:05:03 +01:00 |
|
|
|
76b10b9bf2
|
WIP
|
2021-01-12 14:23:33 +01:00 |
|
Emmanuel Giner
|
7874e4f037
|
removed useless arrays for two_rdm
|
2021-01-07 14:24:44 +01:00 |
|
Emmanuel Giner
|
970f846a4d
|
changed the read/write two_rdm
|
2021-01-07 14:20:11 +01:00 |
|
|
|
8953f052b4
|
Accelerate H Psi when c_i=0
|
2021-01-04 22:15:46 +01:00 |
|
Emmanuel Giner
|
5b8580fe2d
|
some cleaning
|
2021-01-02 15:40:03 +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 |
|
|
|
605bb6440d
|
Merge pull request #144 from QuantumPackage/v1j4y-patch-1
Typos corrected.
|
2020-12-16 11:01:05 +01:00 |
|
vijay
|
721f3d668a
|
Typos corrected.
|
2020-12-16 09:00:19 +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 |
|
