Commit Graph

6 Commits

Author SHA1 Message Date
Anthony Scemama 1dc2350b32 revert etc/local.rc 2021-05-19 18:43:48 +02:00
Anthony Scemama bb0743ac1e Updated IRPF90 2021-05-19 18:38:11 +02:00
Anthony Scemama 186ca2434f Fixed local.rc 2019-05-15 16:02:41 +02:00
Emmanuel Giner LCT cc578279e7 added rotate mos 2019-05-09 23:58:36 +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
Anthony Scemama 24d9745056 Initial commit 2019-01-25 11:39:31 +01:00