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Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/
f5ecf72f5c
* 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 * improved qp_e_conv_fci * 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 * Delete mo_energy_expval.irp.broken * bug fixed by peter * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst |
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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