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Commit Graph

89 Commits

Author SHA1 Message Date
362dd42ddc Increased task size in Davidson 2021-01-20 13:17:35 +01:00
8953f052b4 Accelerate H Psi when c_i=0 2021-01-04 22:15:46 +01:00
6d33e6ce81 Moved selection_weight 2020-12-23 02:46:27 +01:00
0c7edfe330 Revert guess in davidson 2020-11-22 16:46:16 +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
96f26a3516 Fixed threshold_from_pt2 2020-11-08 17:11:27 +01:00
28cb4a5167 Change default in davidson 2020-10-23 11:35:45 +02:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
b1673f66a8 istep in davidson_parallel 2020-04-21 01:03:57 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +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
Emmanuel Giner
919662ee0b beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
89843eaf0b Error msg 2019-05-27 12:08:50 +02:00
8709ea8202 Fixed triplet 2019-03-20 13:39:04 +01:00
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
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
7fc9d2540f Fixing travis 2019-01-28 22:01:50 +01:00
c35594edd3 Fixing Davidson 2019-01-28 13:00:59 +01:00
89d3f6312d Fixing Davidson 2019-01-27 22:43:44 +01:00
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
cd79047f1c Fixing Davidson 2019-01-27 19:04:20 +01:00
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
f1e14f0851 Fixing Davidson 2019-01-26 12:37:25 +01:00
63fcb619aa Fixing MPI Davidson 2019-01-26 11:29:57 +01:00
263b724e1a Fixing large parallel runs 2019-01-26 10:34:22 +01:00
0992b52dcf Added error messages in davidson slave 2019-01-25 17:02:44 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00