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Commit Graph

11 Commits

Author SHA1 Message Date
9a7f4a4e57 Updated gitignore in ocaml 2022-11-23 12:23:00 +01:00
Emmanuel Giner
24acfa6938 Merge branch 'dev' into dev-lct 2019-03-21 00:14:17 +01:00
Emmanuel Giner
b60c235623 added no core densities 2019-03-19 17:09:36 +01:00
f4e305c0a4 Doc' 2019-03-13 15:56:44 +01:00
Thomas Applencourt
acb3bbc615
Update .gitignore 2019-03-12 10:51:09 -05:00
Emmanuel Giner
e553d8c5ba merging 2019-03-12 16:28:51 +01:00
Emmanuel Giner
e124406413 bug fixed in dev-lct 2019-03-12 16:27:48 +01:00
eginer
1f647c595d added swap_mos.irp.f 2019-03-11 12:22:44 +01:00
Emmanuel Giner
8705a7d5f7 added sort_by_fock_energies.irp.f 2019-03-08 18:12:15 +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
f4efe0009a Added missing gitignore files 2019-01-25 16:40:01 +01:00