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Commit Graph

7 Commits

Author SHA1 Message Date
Emmanuel Giner
4a6f7a3a92 added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
fa258a9bf0 Merge localhost:qp2 into dev 2020-03-06 13:57:08 +01:00
2d81db3911 More stable SCF 2020-03-06 13:55:37 +01:00
5951d4338a More robust SCF 2020-03-06 13:36:46 +01:00
f4e305c0a4 Doc' 2019-03-13 15:56:44 +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
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00