9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-27 06:52:06 +02:00
Commit Graph

7 Commits

Author SHA1 Message Date
d4d4393956 cas_ful -> cas_full
Some checks failed
continuous-integration/drone/push Build is failing
2023-11-11 16:13:23 +01:00
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
c80ebe27b8 Introducing Cholesky-decomposed SCF
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-28 11:39:53 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +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