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Commit Graph

80 Commits

Author SHA1 Message Date
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