mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-20 04:02:22 +02:00
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 |
||
|---|---|---|
| .. | ||
| ao_in_r.irp.f | ||
| dm_in_r.irp.f | ||
| mo_in_r.irp.f | ||
| NEED | ||
| README.rst | ||
============== dft_utils_in_r ============== This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules. As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid). The main providers for this module are: * `aos_in_r_array`: values of the |AO| basis on the grid point. * `mos_in_r_array`: values of the |MO| basis on the grid point. * `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.