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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00
Commit Graph

10 Commits

Author SHA1 Message Date
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
750c227e23 Introduced pt2_min_parallel_tasks 2020-11-08 16:52:39 +01:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +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
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
f37f7ae87a Removed SOP as default 2019-02-04 15:40:24 +01:00
4289859204 Introduced HF denominator 2019-01-31 11:20:17 +01:00
55baae2e11 Doc 2019-01-30 17:23:49 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00