|
|
f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
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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 |
|
|
|
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 |
|
|
|
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 |
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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 |
|
|
|
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 |
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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 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
434a8f11ec
|
Merge branch 'dev' into csf
|
2020-12-11 00:14:00 +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 |
|
|
|
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 |
|
|
|
b4b626042b
|
Merge branch 'dev' into csf
|
2020-12-08 20:37:35 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
614cf3b318
|
Fixed NaN bug in DIIS
|
2020-08-31 11:37:00 +02:00 |
|
|
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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|
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
|
|
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061e7100ca
|
Removed eI
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2020-08-29 12:25:32 +02:00 |
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|
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622aee8bf5
|
Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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|
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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +02:00 |
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|
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3ec31857f9
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Try to fix travis NaN
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2020-08-28 23:57:11 +02:00 |
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|
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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|
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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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80b5784941
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Merge pull request #129 from QuantumPackage/dev
Dev
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2020-08-25 10:00:32 +02:00 |
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|
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
|
Kevin Gasperich
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233f9d8f28
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remove shift by S_z2_Sz (now included in diag_S_mat_elem)
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2020-08-21 12:42:08 -05:00 |
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Kevin Gasperich
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770b4f6628
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compute s_z2_sz in diag_S_mat_elem
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2020-08-21 12:30:14 -05:00 |
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|
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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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Emmanuel Giner
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3b75503bc1
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minor changes
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2020-08-07 11:47:51 +02:00 |
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|
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
|
Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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Emmanuel Giner
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28605c76b9
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added all possible angular grid points as possible choices
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2020-06-17 13:00:09 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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|
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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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|
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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Emmanuel Giner
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0850fa6f72
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fixed bug in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 15:17:53 +02:00 |
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Emmanuel Giner
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4244e0b27e
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removed FPE in g0_UEG_mu_inf, src/dft_utils_func/on_top_from_ueg.irp.f
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2020-06-08 14:52:23 +02:00 |
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Emmanuel Giner
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f35faaba9c
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fixed the ao effective potential in DFT
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2020-06-08 14:47:19 +02:00 |
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Emmanuel Giner
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3987b9794d
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removed a lot of floating point exceptions in DFT
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2020-06-08 12:52:08 +02:00 |
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Emmanuel Giner
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ff15a50895
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:24:35 +02:00 |
|
Emmanuel Giner
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408257dbfd
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removed a floating point exception in routines_exc_sr_lda.irp.f
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2020-06-08 12:00:25 +02:00 |
|
Emmanuel Giner
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7648010331
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fixed another floating point exception in aos_in_r.irp.f
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2020-06-08 11:55:44 +02:00 |
|
Emmanuel Giner
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47528188b5
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fixed floating point exception in AOs
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2020-06-08 11:50:41 +02:00 |
|
Emmanuel Giner
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48b0952b55
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removed floating points exceptions in DFT
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2020-06-06 18:07:26 +02:00 |
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Emmanuel Giner
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125294a05a
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Merge pull request #112 from QuantumPackage/dev
Dev
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2020-06-06 17:30:40 +02:00 |
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|
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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|
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169e19e46a
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Add state-averaged density
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2020-05-28 18:05:17 +02:00 |
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|
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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Emmanuel Giner
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8f70c96fac
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Merge pull request #108 from QuantumPackage/dev
Dev
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2020-05-26 16:38:49 +02:00 |
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811cdf86a6
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updated tests
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2020-05-26 11:00:35 +02:00 |
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f536aea568
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updated tests
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2020-05-26 09:52:06 +02:00 |
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bdc065a68f
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Fixing tests
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2020-05-26 02:52:10 +02:00 |
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465737c85a
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DIIS stability
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2020-05-25 23:34:51 +02:00 |
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|
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a460863632
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DIIS stability
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2020-05-25 23:32:23 +02:00 |
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5803482a60
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Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
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a90b446beb
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Fixed floating-point exceptions
|
2020-05-25 19:22:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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|
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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|
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512525508b
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Fixed division by zero in RSDFT
|
2020-05-20 11:45:41 +02:00 |
|
Emmanuel Giner LCT
|
346ea702c4
|
minor modifs on basis correction
|
2020-05-19 11:46:29 +02:00 |
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d4bebb07bc
|
Tuned selection
|
2020-05-15 15:57:34 +02:00 |
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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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18d8d45cfc
|
Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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c614cb3922
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Fixed conversion
|
2020-05-15 15:12:39 +02:00 |
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ceeef553b1
|
Increased size of strings
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2020-05-15 14:53:55 +02:00 |
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f07c2fad45
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-15 14:06:38 +02:00 |
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51fda32648
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Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
|
2020-05-15 11:15:40 +02:00 |
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eb91084ee9
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-05-13 11:48:20 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
|
2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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91bcfed673
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Fixed compile error in previous commit
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2020-05-12 19:10:12 +02:00 |
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08089a4dad
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Introduced screening.irp.f
|
2020-05-12 18:48:51 +02:00 |
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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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602e9e6fe7
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Working on normf
|
2020-05-11 11:17:03 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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Emmanuel Giner
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61df4e01df
|
added shank
|
2020-04-30 19:35:21 +02:00 |
|
Emmanuel Giner
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b0823fe003
|
added shank
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2020-04-30 19:14:50 +02:00 |
|
Emmanuel Giner
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9737de21b7
|
removed spurious dependency
|
2020-04-29 15:11:48 +02:00 |
|
Emmanuel Giner
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2047abcdb0
|
modifs
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2020-04-29 14:48:28 +02:00 |
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ef9e61bd24
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-28 15:49:18 +02:00 |
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Emmanuel Giner
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92ad3766eb
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added two_body_dens_rout.irp.f
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2020-04-27 11:31:24 +02:00 |
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59b05ff39d
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Merge remote-tracking branch 'origin/cleaning_dft' into dev
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2020-04-24 17:48:24 +02:00 |
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Emmanuel Giner
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47c1bec1d8
|
removed comments for pseudo
|
2020-04-24 16:32:29 +02:00 |
|
Emmanuel Giner
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32030bc9c6
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added doc for prim_in_r
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2020-04-24 16:14:59 +02:00 |
|
Emmanuel Giner
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792c685df3
|
added prim_in_r
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2020-04-24 16:12:25 +02:00 |
|
Emmanuel Giner
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4df9ebf4e0
|
moved pseudo from h_core to v_e_n in order to make it clean for DFT
|
2020-04-24 16:11:11 +02:00 |
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|
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f182626685
|
Fixed Forcing kill message
|
2020-04-23 23:18:12 +02:00 |
|
Emmanuel Giner
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88031a9968
|
minor modifs for small ot
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2020-04-23 12:42:06 +02:00 |
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Emmanuel Giner
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4c3722f0e6
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2020-04-23 11:13:16 +02:00 |
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Emmanuel Giner
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20a66a79b5
|
added function to compute mu(r) for a cas wave function in a given point in space
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2020-04-23 11:13:05 +02:00 |
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ddb8f64829
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Merge lpqlx139:qp2 into dev
Conflicts:
src/zmq/utils.irp.f
|
2020-04-22 01:58:17 +02:00 |
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cbaeecb11f
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2020-04-22 01:57:11 +02:00 |
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f382a275a7
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Improved selection dynamic weights
|
2020-04-22 01:56:00 +02:00 |
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27369e5df8
|
Commented ZMH_HWM
|
2020-04-21 23:30:37 +02:00 |
|
Emmanuel Giner LCT
|
ee85889a80
|
minor modifs
|
2020-04-21 15:08:10 +02:00 |
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|
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b1673f66a8
|
istep in davidson_parallel
|
2020-04-21 01:03:57 +02:00 |
|
Emmanuel Giner
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bef6175ee4
|
minor modifs
|
2020-04-15 17:00:15 +02:00 |
|
Emmanuel Giner
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e061ab18d9
|
added some functions in on_top_from_ueg.irp.f
|
2020-04-14 17:45:01 +02:00 |
|
Emmanuel Giner
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316bc009c1
|
renaming done for dft
|
2020-04-07 12:25:00 +02:00 |
|
Emmanuel Giner
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1aab926b66
|
beginning to reorganise stuffs
|
2020-04-07 12:19:17 +02:00 |
|
Emmanuel Giner
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87b4eab907
|
added cas_based_on_top
|
2020-04-07 11:42:29 +02:00 |
|
Emmanuel Giner
|
2fc294cd56
|
properly added basis_correction
|
2020-04-07 11:03:19 +02:00 |
|
Emmanuel Giner
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51cf96a506
|
added mu_of_r
|
2020-04-07 11:01:24 +02:00 |
|
Emmanuel Giner
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c4ded9dcfb
|
added basis correction and test
|
2020-04-06 15:06:16 +02:00 |
|
Emmanuel Giner
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659d095a56
|
Merge pull request #100 from QuantumPackage/dev
Dev
|
2020-04-06 00:52:26 +02:00 |
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|
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a0e55498da
|
Fixed never stopping FCI
|
2020-04-06 00:03:59 +02:00 |
|
Emmanuel Giner LCT
|
6db77c320b
|
parallel sections for dft_utils_in_r
|
2020-04-05 13:58:17 +02:00 |
|
Emmanuel Giner
|
408af98512
|
renaming in functionals/sr_pbe.irp.f
|
2020-04-02 16:24:33 +02:00 |
|
Emmanuel Giner
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25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Emmanuel Giner LCT
|
7ea6226a47
|
Merge branch 'dev' into cleaning_dft
|
2020-03-31 19:03:41 +02:00 |
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Emmanuel Giner LCT
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a659174451
|
cleaned some dirty non ascii character
|
2020-03-31 18:40:20 +02:00 |
|
Emmanuel Giner
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b85f60627f
|
cleaning in functionals
|
2020-03-31 14:25:01 +02:00 |
|
Emmanuel Giner
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506f1cb094
|
modified pbe.irp.f
|
2020-03-31 14:13:49 +02:00 |
|
Emmanuel Giner
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7bd7b6294c
|
removed small bug
|
2020-03-30 19:30:29 +02:00 |
|
Emmanuel Giner
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063720a6b7
|
Merge remote-tracking branch 'origin/dev' into cleaning_dft
|
2020-03-30 18:34:03 +02:00 |
|
Emmanuel Giner
|
f4fa819249
|
cleaning in dft
|
2020-03-30 17:40:24 +02:00 |
|
Emmanuel Giner
|
9d2d00f040
|
more cleaning in functionals
|
2020-03-30 16:00:50 +02:00 |
|
Emmanuel Giner
|
192854f771
|
minor cleaning in dft_utils_in_r
|
2020-03-27 18:06:31 +01:00 |
|
Emmanuel Giner
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0a6ad5f6de
|
removed stupid bug in src/dft_utils_one_e/utils.irp.f
|
2020-03-27 14:34:38 +01:00 |
|
Emmanuel Giner
|
f51aa26d2b
|
Bug seems fixed in casscf ... ?
|
2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Emmanuel Giner
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bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
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|
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b4d6ffeffa
|
en - ne
|
2020-03-24 09:32:16 +01:00 |
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82e184c516
|
Rename e_n - n_e
|
2020-03-24 09:09:54 +01:00 |
|
Emmanuel Giner
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50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
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26474d9c46
|
cleaning in dft_utils_in_r
|
2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
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6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
|
2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
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d9bb07a2f2
|
renamed two rdm in casscf
|
2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
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2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
|
Emmanuel Giner
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7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
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570a710de5
|
renamed two rdm
|
2020-03-22 17:21:49 +01:00 |
|
Emmanuel Giner
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6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
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d96108f772
|
openmp for multi state 2rdm work
|
2020-03-20 22:20:12 +01:00 |
|
Emmanuel Giner
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d7b2714521
|
alpha beta 2rdm work for openmp
|
2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
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27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Emmanuel Giner
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068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
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d04774c435
|
still cleaning in two_body_rdm
|
2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
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244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
Emmanuel Giner
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cac0146fe9
|
orb range routines omp seem to work
|
2020-03-20 10:41:03 +01:00 |
|
Emmanuel Giner
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c3f181c454
|
only active and full 2 rdms are ok
|
2020-03-19 15:57:49 +01:00 |
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95bf96feb9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-03-18 16:43:44 +01:00 |
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646e49a818
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Slowly merging periodic in dev
|
2020-03-18 16:35:41 +01:00 |
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44d73d232a
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Merge branch 'dev' into to_merge
|
2020-03-18 16:29:48 +01:00 |
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Emmanuel Giner
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3e0ada9538
|
beginning the cleaning of two_body_rdm
|
2020-03-18 15:13:49 +01:00 |
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be3aa1af71
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Removed divide by zero for travis
|
2020-03-18 10:50:16 +01:00 |
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79f47d024b
|
First python3 3 working installation
|
2020-03-17 18:02:29 +01:00 |
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1a1d73cd6c
|
Message for S2 eigenvalues
|
2020-03-17 16:14:55 +01:00 |
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d9e2024554
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Cleaning in CIPSI
|
2020-03-07 11:41:08 +01:00 |
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22e54cecd1
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Fixed broken filter_integrals in h_apply
|
2020-03-06 15:47:33 +01:00 |
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fa258a9bf0
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Merge localhost:qp2 into dev
|
2020-03-06 13:57:08 +01:00 |
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2d81db3911
|
More stable SCF
|
2020-03-06 13:55:37 +01:00 |
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5951d4338a
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More robust SCF
|
2020-03-06 13:36:46 +01:00 |
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ac35c8dbbb
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Added f77_zmq_free.h for gfortran
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2020-03-05 14:19:43 +01:00 |
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28578c0562
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use zmq_f77_free.h
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2020-03-05 08:51:39 +01:00 |
|
