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Commit Graph

14 Commits

Author SHA1 Message Date
eginer
6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
20bed4f44a Fix reversed print of minimum PT2 in extrapolations 2023-05-10 12:22:56 +02:00
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
Emmanuel Giner
8a7d6444ab removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
875494d534 print N_CSF 2021-02-17 15:39:57 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
02a2695827 Removed norm2 2020-08-31 22:39:40 +02:00
e9f1d7576a Removed error from type 2020-08-31 02:12:18 +02:00
32dd686f96 Introduced error bars in variance and norm 2020-08-29 00:22:48 +02:00
7bde6f7451 Factorized pt2 data 2020-08-28 15:44:00 +02:00
7c285bddf3 Printing of components of energy: 2019-06-05 15:38:05 +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
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00