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Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2.
https://quantumpackage.github.io/qp2/
![]() * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * 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 * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals |
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bin | ||
config | ||
data | ||
docs | ||
etc | ||
external | ||
include | ||
lib | ||
man | ||
ocaml | ||
plugins | ||
scripts | ||
share | ||
src | ||
tests | ||
.gitattributes | ||
.gitignore | ||
.travis.yml | ||
CITATION.cff | ||
configure | ||
GITHUB.md | ||
INSTALL.rst | ||
LICENSE | ||
Makefile | ||
quantum_package.rc | ||
README.md | ||
REPLACE | ||
TODO |
Quantum Package
A programming environment for wave function methods
![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)