mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 01:53:49 +01:00
49e9488f62
* 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 |
||
|---|---|---|
| .. | ||
| .gitignore | ||
| autocomplete.rc | ||
| configure.rc | ||
| ezfio.rc | ||
| irpf90.rc | ||
| libraries.rc | ||
| local.rc | ||
| ninja.rc | ||
| ocaml.rc | ||
| paths.rc | ||
| qp.rc | ||
| README.rst | ||
This directory contains all the files to be sourced when the |QP| environment is loaded.