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Commit Graph

18 Commits

Author SHA1 Message Date
v1j4y
85db84df23 Triplet seems to be working. Doublet needs work. 2022-09-14 15:07:34 +02:00
v1j4y
0394865bf6 Added timings. 2022-06-21 11:36:43 +02:00
27ef2ff39f Fix Davidson 2022-02-04 15:01:08 +01:00
3c9944225c Removed useless function 2021-02-26 14:51:10 +01:00
07bfa1cf70 Removed orthonormalization in Davidson 2021-02-17 15:35:10 +01:00
0c7edfe330 Revert guess in davidson 2020-11-22 16:46:16 +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
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
cc5543d5bf Dynamic Davidson threshold 2019-11-26 10:22:07 +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
662d141cd3 Error msg 2019-05-15 11:16:59 +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
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
318b1af239 Fixing Davidson 2019-01-26 19:13:31 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00