e15dceaa10
new format for pt2
2022-05-11 12:59:58 +02:00
1a890a78df
dsqrt
2022-03-25 09:32:56 +01:00
e63fa3fdd5
Fixed tooth_width=0.0
2022-03-25 09:30:43 +01:00
25c50aab59
Improving PT2
2022-03-09 10:23:27 +01:00
bc71a23ffb
Bug in molden + bug in print
2022-01-04 12:53:34 +01:00
Emmanuel Giner
043543bc15
merged the threshold_sav
2021-12-17 18:32:35 +01:00
41f9c8ea6b
Fixed OpenMP bug in selection (slave_large)
2021-12-08 01:47:18 +01:00
dc43924aa6
Cleaning
2021-12-07 22:53:28 +01:00
4318b0a04b
OpenMP nested merged
2021-11-29 10:39:34 +01:00
Emmanuel Giner
8a7d6444ab
removed some stuffs to clean the CIPSI module
2021-10-18 08:56:25 +02:00
b3c2f3c204
Basis in qp_convert_output_to_ezfio
2021-06-25 00:11:57 +02:00
e7dd374ab9
Removed omp_set_nested
2021-05-24 21:55:14 +02:00
e0ce8d026b
Fixed distributed PT2
2021-04-27 00:35:18 +02:00
9f26e53351
Fixes #148
2021-03-12 11:41:58 +01:00
fb07e986c9
Improving weights
2021-02-11 01:03:24 +01:00
a982b0d196
Global Replacement of 'occupation pattern' with 'configuration'
2020-12-22 00:55:14 +01:00
750c227e23
Introduced pt2_min_parallel_tasks
2020-11-08 16:52:39 +01:00
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
81628a6ae0
Printing overlap
2020-09-02 10:47:29 +02:00
13abddef2d
Orthogonalized PT2
2020-08-31 23:31:10 +02:00
02a2695827
Removed norm2
2020-08-31 22:39:40 +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
a0e55498da
Fixed never stopping FCI
2020-04-06 00:03:59 +02:00
328672f6be
Comments
2019-10-30 15:28:46 +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
82bbf95fea
Fixed small bugs
2019-06-27 23:46:30 +02:00
8a127a9bab
added selection_weight to fci slave
2019-06-05 17:34:36 +02:00
bd9816d6e3
Fixed ZMQ stalling because of pseudo_sym
2019-06-04 18:10:56 +02:00
6455b281ff
Compiles
2019-06-04 11:56:06 +02:00
4a72ca6b12
Added switch for multiple selection weights, including variance
2019-06-04 11:20:00 +02:00
7ddc21ee5b
Deterministic PT2 for < 1000 dets
2019-05-27 12:08:51 +02:00
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
Anthony Scemama
49e9488f62
Develop ( #10 )
...
* fixed laplacian of aos
* corrected the laplacians of aos
* added dft_one_e
* added new feature for new dft functionals
* changed the configure to add new functionals
* changed the configure
* added dft_one_e/README.rst
* added README.rst in new_functionals
* added source/programmers_guide/new_ks.rst
* Thesis Yann
* Added gmp installation in configure
* improved qp_e_conv_fci
* Doc
* Typos
* Added variance_max
* Fixed completion in qp_create
* modif TODO
* fixed DFT potential for n_states gt 1
* improved pot pbe
* trying to improve sr PBE
* fixed potential pbe
* fixed the vxc smashed for pbe sr and normal
* Comments in selection
* bug fixed by peter
* Fixed bug with zero beta electrons
* Update README.rst
* Update e_xc_new_func.irp.f
* Update links.rst
* Update quickstart.rst
* Update quickstart.rst
* updated cipsi
* Fixed energies of non-expected s2 (#9 )
* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
9babb038dc
Fixed davidson ZMQ termination
2019-02-05 18:44:03 +01:00
