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Commit Graph

16 Commits

Author SHA1 Message Date
eginer
d09e3e7308 minor modifs to merge
Some checks failed
continuous-integration/drone/push Build is failing
2022-09-30 16:22:18 +02:00
eginer
49acd2e2bf merged with Abdallah 2022-09-30 15:27:43 +02:00
eginer
8788e46049 added test in dav_non_hermit dav 2022-09-26 11:41:55 +02:00
AbdAmmar
e1739ecd35 dressing excited states: ok 2022-09-09 10:22:59 +02:00
AbdAmmar
4665357587 dav_general NEED ok 2022-09-07 15:38:07 +02:00
Abdallah Ammar
d919d6ce7d forked v 2022-07-05 01:17:43 +02:00
eginer
17d20c6880 removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0 2022-06-30 18:02:04 +02:00
eginer
25201fc4be added Abdallah's non hermit davidson 2022-06-29 17:46:27 +02:00
66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
28cb4a5167 Change default in davidson 2020-10-23 11:35:45 +02:00
cc5543d5bf Dynamic Davidson threshold 2019-11-26 10:22:07 +01:00
0f8ea82d68 Don't recompute 1st Davidson iteration 2019-11-18 15:56:26 +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
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00