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2465b1b91d
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Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
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533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
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8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
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4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
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2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
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9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
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c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
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1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
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3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
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4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
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4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
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871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
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801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
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2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
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dc670378f8
|
Merge branch 'dev' into csf
|
2021-02-17 23:40:21 +01:00 |
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0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
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2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
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832424aafa
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-17 18:06:21 +01:00 |
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f051750fd3
|
Minor changes
|
2021-02-17 18:05:49 +01:00 |
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f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
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6c7b162ec5
|
Fix calculation of mem requirements
|
2021-02-17 15:49:58 +01:00 |
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875494d534
|
print N_CSF
|
2021-02-17 15:39:57 +01:00 |
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07bfa1cf70
|
Removed orthonormalization in Davidson
|
2021-02-17 15:35:10 +01:00 |
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b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
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|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |
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7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
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|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
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13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
v1j4y
|
7aa191523d
|
Working on changing phase convention. #143
|
2021-02-12 16:56:08 +01:00 |
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|
112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
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|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
v1j4y
|
13154e765b
|
Working on fixing bugs. #143.
|
2021-02-10 23:12:04 +01:00 |
|
v1j4y
|
6940f77618
|
Working on getting singly excited CFGs. #143.
|
2021-02-09 12:34:34 +01:00 |
|
|
5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
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|
4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
|
|
b7aa6f9847
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-02-09 12:14:59 +01:00 |
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|
c97666e7d5
|
Merge branch 'dev' into csf
|
2021-02-09 12:11:28 +01:00 |
|
|
1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
|
v1j4y
|
93a4412f0c
|
Fixed bug in calculating indices for mono-CFGs. #143.
|
2021-02-09 02:31:59 +01:00 |
|
v1j4y
|
30f099b1d7
|
Added psi_config_data for recording csf idxs. #143.
|
2021-02-09 00:35:14 +01:00 |
|
v1j4y
|
30eae477cc
|
Fixed bug in prototype construction. #143.
|
2021-02-08 23:52:49 +01:00 |
|
v1j4y
|
6c64607b56
|
Changed determinant generation function for matching ordering. #143.
|
2021-02-06 18:19:38 +01:00 |
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|
72507ae723
|
Re-ordered dets in cfg
|
2021-02-06 12:23:28 +01:00 |
|
v1j4y
|
7369ca9473
|
Removed some debug printing. #143.
|
2021-02-06 10:04:32 +01:00 |
|
v1j4y
|
1a17f44020
|
Fixed bugs in model space id conversion. #143.
|
2021-02-05 09:06:54 +01:00 |
|
v1j4y
|
d1dbe58010
|
Fixed bug in generate connected Is. #143.
|
2021-02-02 20:20:16 +01:00 |
|
v1j4y
|
1117aa454f
|
Almost donw with blas. #143.
|
2021-02-01 21:19:06 +01:00 |
|
|
347889d2fb
|
IBSET integer 8 in org file
|
2021-02-01 20:50:46 +01:00 |
|
v1j4y
|
0e50ff9149
|
Added function to get # of SOMOs. #143
|
2021-02-01 18:08:30 +01:00 |
|
|
081f8a67ab
|
types
|
2021-02-01 17:30:56 +01:00 |
|
|
9a5458cc3f
|
XOR->IEOR
|
2021-02-01 17:04:09 +01:00 |
|
v1j4y
|
b6c4e14ad4
|
Added function for connected Is #143.
|
2021-02-01 16:52:40 +01:00 |
|
v1j4y
|
e8f5ad4107
|
Generator for mono |\alpha> CFGs #143.
|
2021-02-01 14:54:11 +01:00 |
|
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 |
|
|
d750915fcf
|
Merge branch 'dev' into csf
|
2021-01-30 00:31:01 +01:00 |
|
|
3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
|
|
3274c9a4af
|
Fixed configurations.irp.f
|
2021-01-30 00:29:07 +01:00 |
|
|
92d61f55dd
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-30 00:19:23 +01:00 |
|
v1j4y
|
d3c300483a
|
Now ApqIJcontainer seems to be set up.
|
2021-01-29 23:49:12 +01:00 |
|
|
fd56a890b4
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:11:33 +01:00 |
|
v1j4y
|
a8424c6d3b
|
Added provider for getting the #143.
|
2021-01-28 21:10:45 +01:00 |
|
|
3c27c6b9c5
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:10:41 +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 |
|
|
3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +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 |
|
|
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 |
|
|
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 |
|
|
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 |
|