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
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
622aee8bf5
Introduced overlap
2020-08-29 10:19:35 +02:00
cf2d78fced
Cleaned rPT2
2020-08-28 16:21:32 +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
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
a0e55498da
Fixed never stopping FCI
2020-04-06 00:03:59 +02:00
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
8a7d12efdf
Fixed
2019-12-17 11:36:10 +01:00
0b2fe07290
New selection scheme with SA, variance and rPT2
2019-12-17 10:54:03 +01:00
cc5543d5bf
Dynamic Davidson threshold
2019-11-26 10:22:07 +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
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
e7834fa7c5
beginning to make work
2019-07-08 13:13:48 +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
2f340f4841
CAS-CI with no vvvv
2019-06-24 15:32:26 +02:00
c7dedf49ed
More efficient multi-state selection
2019-06-08 15:14:57 +02:00
453cfa0b65
Improved weights
2019-06-05 15:07:36 +02:00
04ca07a540
Modified weighted selection for exp
2019-06-04 18:13:52 +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
122650e6d9
Dynamic weights for better selection
2019-05-27 12:08:50 +02:00
eginer
0d2a2fe327
pseudo check of the symmetry
2019-04-26 17:56:57 +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
8bd05b2c3f
Asynchronous ZMQ
2019-01-31 17:23:47 +01:00
9b0d38fb7b
Reduced RAM in pt2 slaves
2019-01-31 11:26:13 +01:00
0c88a04ec8
Tuned pt2_F
2019-01-28 12:46:08 +01:00
de1ea90b1e
Fixed memory in pt2 slaves
2019-01-26 10:56:39 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
