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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-08 04:33:30 +01:00
Commit Graph

9 Commits

Author SHA1 Message Date
Emmanuel Giner
a65902aa33 fixed bug in Laplacians 2022-01-25 18:20:03 +01:00
Emmanuel Giner
b75ee98597 added other transposed gradients of AOs 2021-06-11 16:19:32 +02:00
Emmanuel Giner
5b8580fe2d some cleaning 2021-01-02 15:40:03 +01:00
Emmanuel Giner
2c33bca408 minor changes 2020-10-28 11:24:32 +01:00
Emmanuel Giner
01b1ee3273 fixed bug in laplacians 2020-10-07 11:03:23 +02:00
Emmanuel Giner LCT
6db77c320b parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
Emmanuel Giner LCT
35cdb13bd4 added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +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