|
|
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 |
|
|
|
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 |
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|
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5f8ed8bb9d
|
Merge branch 'dev' into csf
|
2021-02-09 12:16:28 +01:00 |
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|
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4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
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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 |
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|
|
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 |
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|
|
347889d2fb
|
IBSET integer 8 in org file
|
2021-02-01 20:50:46 +01:00 |
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v1j4y
|
0e50ff9149
|
Added function to get # of SOMOs. #143
|
2021-02-01 18:08:30 +01:00 |
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|
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081f8a67ab
|
types
|
2021-02-01 17:30:56 +01:00 |
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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 |
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d750915fcf
|
Merge branch 'dev' into csf
|
2021-01-30 00:31:01 +01:00 |
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3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
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|
3274c9a4af
|
Fixed configurations.irp.f
|
2021-01-30 00:29:07 +01:00 |
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92d61f55dd
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-30 00:19:23 +01:00 |
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v1j4y
|
d3c300483a
|
Now ApqIJcontainer seems to be set up.
|
2021-01-29 23:49:12 +01:00 |
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fd56a890b4
|
Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2021-01-28 21:11:33 +01:00 |
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v1j4y
|
a8424c6d3b
|
Added provider for getting the #143.
|
2021-01-28 21:10:45 +01:00 |
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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 |
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|
3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +01:00 |
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46ce8a3c17
|
Fixed doc
|
2021-01-25 22:54:59 +01:00 |
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f58e9c0127
|
Merge dev
|
2021-01-25 22:51:22 +01:00 |
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2785a7f4cd
|
cfg->det
|
2021-01-25 22:47:43 +01:00 |
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091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
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df6d2a73a4
|
Merge
|
2021-01-25 18:41:41 +01:00 |
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|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
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|
7fa1637b91
|
Changed banned
|
2021-01-24 23:09:37 +01:00 |
|
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|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
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a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
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|
9ea755c757
|
Binary search in det to configuration
|
2021-01-21 22:28:13 +01:00 |
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|
7e4d08f51f
|
Update Davidson parameters
|
2021-01-21 11:03:19 +01:00 |
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|
0c3c5fd926
|
Davidson optimization
|
2021-01-21 10:52:33 +01:00 |
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340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
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362dd42ddc
|
Increased task size in Davidson
|
2021-01-20 13:17:35 +01:00 |
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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 |
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|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
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6a10d02c19
|
Singly excited cfg
|
2021-01-15 00:07:59 +01:00 |
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23f3850904
|
Added do_single_excitation_cfg, single-exc wrt cfg
|
2021-01-14 23:30:13 +01:00 |
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bac477cf39
|
Added debug_cfg
|
2021-01-14 23:28:37 +01:00 |
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07ceaa4eae
|
Merge branch 'dev' into csf
|
2021-01-14 22:50:58 +01:00 |
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bpradines
|
e5da77577f
|
removed stupid dependency on the AO integrals in basis_correction
|
2021-01-14 11:05:03 +01:00 |
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|
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 |
|
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|
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 |
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db8c0a33c5
|
Merge branch 'dev' into csf
|
2020-12-23 02:48:52 +01:00 |
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|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
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|
ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
|
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|
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 |
|
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|
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 |
|
|
|
957ae92776
|
Comments
|
2020-12-12 01:33:40 +01:00 |
|
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|
434a8f11ec
|
Merge branch 'dev' into csf
|
2020-12-11 00:14:00 +01:00 |
|
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|
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 |
|
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|
ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
|
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|
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 |
|
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2bcd83fb07
|
Merge branch 'dev' into csf
|
2020-12-08 22:34:01 +01:00 |
|
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|
e767d52725
|
Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
|
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
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|
b4b626042b
|
Merge branch 'dev' into csf
|
2020-12-08 20:37:35 +01:00 |
|
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|
008d1b9e8f
|
Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
|
|
|
3713ca46ad
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-08 18:44:53 +01:00 |
|
|
|
0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
|
|
|
da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
|
|
|
18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
|
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
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|
1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
|
|
|
95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
|
|
|
6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
|
|
|
69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +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 |
|
Emmanuel Giner
|
aa0c44959c
|
removed stupid dependency in basis_set_correction
|
2020-11-09 18:30:10 +01:00 |
|
Emmanuel Giner
|
25b99f1799
|
Merge pull request #140 from QuantumPackage/dev
Dev
|
2020-11-08 18:29:38 +01:00 |
|
Emmanuel Giner
|
2a6581b5fa
|
merged alors
|
2020-11-08 18:27:57 +01:00 |
|
Emmanuel Giner
|
6652da23f5
|
removed symmetry bug in a-b-2-RDM : warning it has no impacts on any quantity as long as all the elements of the two-rdm were used
|
2020-11-08 18:26:54 +01:00 |
|
Emmanuel Giner
|
bdbb082079
|
fixed a little bun in src/utils/one_e_integration.irp.f
|
2020-11-08 17:53:37 +01:00 |
|
|
|
96f26a3516
|
Fixed threshold_from_pt2
|
2020-11-08 17:11:27 +01:00 |
|
|
|
750c227e23
|
Introduced pt2_min_parallel_tasks
|
2020-11-08 16:52:39 +01:00 |
|
|
|
9f49da3936
|
Fixed rPT2 broken in prev commit
|
2020-11-08 16:15:32 +01:00 |
|
|
|
b0f85476fe
|
Merge branch 'dev' into features_pt2
|
2020-11-07 14:35:10 +01:00 |
|
Emmanuel Giner
|
bd8fcdb030
|
removed stupid bug in utils/one_e_integration.irp.f
|
2020-11-02 17:24:35 +01:00 |
|
Emmanuel Giner
|
2c33bca408
|
minor changes
|
2020-10-28 11:24:32 +01:00 |
|
|
|
827a3976fc
|
Fix travis
|
2020-10-26 16:43:17 +01:00 |
|
|
|
e33bd5060d
|
Moved CASSCF into qp_plugins_scemama
|
2020-10-26 13:42:36 +01:00 |
|
|
|
cbc33201a2
|
Test files
|
2020-10-25 13:45:34 +01:00 |
|
|
|
862a1804a4
|
Fixed Maxloc
|
2020-10-24 14:11:04 +02:00 |
|
|
|
b148408938
|
Fixed maxloc
|
2020-10-23 16:58:07 +02:00 |
|
|
|
28cb4a5167
|
Change default in davidson
|
2020-10-23 11:35:45 +02:00 |
|
Emmanuel Giner
|
c545098af0
|
added tools/huckel_guess.irp.f
|
2020-10-19 12:20:14 +02:00 |
|
Emmanuel Giner
|
01b1ee3273
|
fixed bug in laplacians
|
2020-10-07 11:03:23 +02:00 |
|
|
|
88b798fe22
|
Added randomized SVD routines
|
2020-09-30 20:48:27 +02:00 |
|
|
|
e838868181
|
Fixed Schwartz and added banned-excitations
|
2020-09-25 15:14:56 +02:00 |
|
|
|
161517e0ea
|
Using max instead of sum in pt2
|
2020-09-23 19:21:19 +02:00 |
|
|
|
82e4299ad6
|
Introduced nxn diagonalization for PT2
|
2020-09-23 18:58:07 +02:00 |
|
Emmanuel Giner
|
ee267e27e9
|
minor modifs
|
2020-09-21 15:38:26 +02:00 |
|
Emmanuel Giner
|
03445e1a6e
|
added hcore_guess in tools
|
2020-09-11 12:53:06 +02:00 |
|
Emmanuel Giner
|
9453f8e416
|
Merge pull request #131 from QuantumPackage/dev
Dev
|
2020-09-11 12:49:24 +02:00 |
|
|
|
f0454b5b34
|
Print format of PT2
|
2020-09-03 23:14:08 +02:00 |
|
|
|
f9a80810c3
|
Merge olympe:qp2 into dev
|
2020-09-03 18:29:30 +02:00 |
|
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|
0a5f3ac330
|
PT2 overlap
|
2020-09-03 18:12:58 +02:00 |
|
|
|
5fcdbe12df
|
Print overlap in deterministic PT2
|
2020-09-03 17:21:13 +02:00 |
|
|
|
07785a6db1
|
Print overlap in deterministic PT2
|
2020-09-03 17:13:26 +02:00 |
|
|
|
8c75ad6cfa
|
Prints
|
2020-09-03 17:08:45 +02:00 |
|
|
|
fd7825ea74
|
Changed default weight_selection to 1
|
2020-09-03 16:16:16 +02:00 |
|
|
|
c07232aae3
|
Introduce <PT2_i|PT2_j> in PT2
|
2020-09-03 11:09:25 +02:00 |
|
|
|
42b74b743f
|
Stupid typo
|
2020-09-03 09:27:24 +02:00 |
|
|
|
6f61e50ba5
|
Merge branch 'master' into dev
|
2020-09-02 18:53:35 +02:00 |
|
|
|
1cbb3d2fe6
|
Replaced overlap bby pt2 matrix
|
2020-09-02 18:50:30 +02:00 |
|
|
|
202d00ca3a
|
minor change
|
2020-09-02 17:09:19 +02:00 |
|
|
|
d65c2cba57
|
Fixed NaN bug in DIIS
|
2020-09-02 15:53:56 +02:00 |
|
|
|
81628a6ae0
|
Printing overlap
|
2020-09-02 10:47:29 +02:00 |
|
|
|
7b6c0e13eb
|
Changed normalization in PT2
|
2020-09-01 01:08:03 +02:00 |
|
|
|
13abddef2d
|
Orthogonalized PT2
|
2020-08-31 23:31:10 +02:00 |
|
|
|
02a2695827
|
Removed norm2
|
2020-08-31 22:39:40 +02:00 |
|
|
|
47e7e8869a
|
Initialize message in zmq_en_parallel
|
2020-08-31 15:28:30 +02:00 |
|
|
|
5cb15587a2
|
Fix bug in zmq_pull
|
2020-08-31 15:14:58 +02:00 |
|
|
|
6141ebd5b8
|
Merge branch 'dev' into features_pt2
|
2020-08-31 11:37:21 +02:00 |
|
