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mirror of https://github.com/QuantumPackage/qp2.git synced 2025-02-15 13:14:03 +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
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Quantum Package

A programming environment for wave function methods

QP

Getting started

Build status

  • Master: master build status
  • Development branch : dev build status
  • Documentation [Doc Status

Credits

Description
Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/ Readme AGPL-3.0 Cite this repository 80 MiB
Languages
Fortran 89.6%
OCaml 4.4%
Python 2.9%
C 1.6%
Shell 0.9%
Other 0.5%