2036cb8ed4
Add 2-RDM defined on all MOs
2021-02-22 12:12:30 +01:00
0704eb3091
Merge branch 'dev' into csf
2021-02-17 23:39:22 +01:00
554579492b
Added davidson without S2
2021-02-17 00:46:58 +01:00
7fba897278
Modernize openmp
2021-02-13 16:19:48 +01:00
13fa8d19b6
Improved weights in selection
2021-02-13 16:19:36 +01:00
fb07e986c9
Improving weights
2021-02-11 01:03:24 +01:00
091bc0e13c
Merge branch 'dev' into csf
2021-01-25 18:41:48 +01:00
a441497098
d-16 threshold
2021-01-21 23:28:52 +01:00
340f7076c1
Removed += in selection
2021-01-21 10:00:53 +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
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
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
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
ec874e2615
Added seniority keyword in cipsi
2020-12-10 10:43:17 +01:00
3713ca46ad
Global Replacement of 'occupation pattern' with 'configuration'
2020-12-08 18:44:53 +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
862a1804a4
Fixed Maxloc
2020-10-24 14:11:04 +02:00
b148408938
Fixed maxloc
2020-10-23 16:58:07 +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
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
1cbb3d2fe6
Replaced overlap bby pt2 matrix
2020-09-02 18:50:30 +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
5cb15587a2
Fix bug in zmq_pull
2020-08-31 15:14:58 +02:00
e9f1d7576a
Removed error from type
2020-08-31 02:12:18 +02:00
93fc49000c
Fixed PT2
2020-08-31 00:28:33 +02:00
061e7100ca
Removed eI
2020-08-29 12:25:32 +02:00
622aee8bf5
Introduced overlap
2020-08-29 10:19:35 +02:00
32dd686f96
Introduced error bars in variance and norm
2020-08-29 00:22:48 +02:00
cf2d78fced
Cleaned rPT2
2020-08-28 16:21:32 +02:00
7bde6f7451
Factorized pt2 data
2020-08-28 15:44:00 +02:00
e0f17d516b
Introduced pt2_type
2020-08-28 14:45:20 +02:00
7cb492ef3c
Norm -> Norm^2
2020-08-23 02:07:20 +02:00
ebf49ce789
Fixed bug in deterministic PT2 for buffer size
2020-06-13 00:05:11 +02:00
b4bbd01574
Fixed determinstic PT2
2020-06-12 23:45:23 +02:00
d4bebb07bc
Tuned selection
2020-05-15 15:57:34 +02:00
0776f88604
Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
2020-05-15 15:26:15 +02:00
18d8d45cfc
Match PT2 instead of rPT2
2020-05-15 15:20:54 +02:00
602e9e6fe7
Working on normf
2020-05-11 11:17:03 +02:00
7aa00c1fc3
Changed ncsu in ccecp
2020-05-07 00:40:26 +02:00
f382a275a7
Improved selection dynamic weights
2020-04-22 01:56:00 +02:00
27369e5df8
Commented ZMH_HWM
2020-04-21 23:30:37 +02:00
a0e55498da
Fixed never stopping FCI
2020-04-06 00:03:59 +02:00
d9e2024554
Cleaning in CIPSI
2020-03-07 11:41:08 +01:00
4741f2f544
Blanks at end of line
2020-02-27 10:16:27 +01:00
c50707568c
New weights in selection
2020-01-07 15:48:37 +01:00
0da7d27422
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-17 11:36:20 +01:00
8a7d12efdf
Fixed
2019-12-17 11:36:10 +01:00
172e245543
Fixed parallel selection with a huge nb of slaves
2019-12-17 11:27:35 +01:00
0b2fe07290
New selection scheme with SA, variance and rPT2
2019-12-17 10:54:03 +01:00
2f3ce3d59a
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
2019-12-02 15:01:42 +01:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +01:00
4fa043f9af
print
2019-11-20 16:47:41 +01:00
b9c828b6a1
Merge branch 'bugfix' into dev
2019-11-19 19:02:53 +01:00
9a149e4cfb
Fixed selection weight on slaves
2019-11-19 18:59:34 +01:00
bca317a415
Optimizations
2019-11-19 00:07:21 +01:00
08d197ebbb
Optimizations
2019-11-18 20:06:05 +01:00
0f8ea82d68
Don't recompute 1st Davidson iteration
2019-11-18 15:56:26 +01:00
328672f6be
Comments
2019-10-30 15:28:46 +01:00
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
Emmanuel Giner LCT
294cd677f1
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
Emmanuel Giner LCT
6fb14f05a7
added EZFIO.cfg
2019-10-28 16:08:37 +01:00
Emmanuel Giner LCT
9ba571a910
removed generators bitmaks, and casscf with not continuous orbital windows is working
2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
502e787323
added general svd for new mo
2019-10-24 13:44:40 +02:00
cebc19a601
Merge Master ( #69 )
...
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
* Fix configure
* Improving scaling of pt2 with network
* Router/dealer in qp_tunnel
* Reduced size of qp2.png
* Exclude temp files in tar
* Introduce NO_CACHE in configure for daily test
* Faster determinants in OCaml
* We always give max 10k dets in qp_edit. Read-only if more
* Fixed save_natorb
* Fixing bug in qp_edit
* Comments
* Biblio (#61 )
* Biblio (#62 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* Checking number of electrons in MOs
* Biblio (#64 )
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
* Fixed 6-31G and quickstart (#65 )
* Fixed 6-31 basis sets
* Bug in quickstart
* Biblio (#66 )
* Bugfix (#67 )
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
00f7397a47
Faster determinants in OCaml
2019-08-22 01:03:08 +02:00
0950d03f09
Improving scaling of pt2 with network
2019-07-31 20:56:00 +02:00
d8e28e4106
Merge branch 'dev' into dev-lct
2019-07-24 13:18:47 +02:00
3763767f77
Fix bug with deterministic PT2
2019-07-09 13:40:06 +02:00
Emmanuel Giner
e7834fa7c5
beginning to make work
2019-07-08 13:13:48 +02:00
Emmanuel Giner
53eb7f5531
compiles
2019-07-05 15:48:31 +02:00
Emmanuel Giner
b1c7c121b2
working on pert rdms
2019-07-05 15:39:27 +02:00
Emmanuel Giner
25b20651ba
fixed compilation bugs
2019-07-05 13:36:53 +02:00
Emmanuel Giner
fd118fcc75
beginning to compute perturbative rdm
2019-07-05 13:05:11 +02:00
a4d2e39978
Minor fix
2019-06-28 00:04:12 +02:00
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
