mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-08 18:49:59 +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 |
||
---|---|---|

.. | ||

damping_scf.irp.f | ||

diagonalize_fock.irp.f | ||

diis.irp.f | ||

EZFIO.cfg | ||

fock_matrix.irp.f | ||

huckel.irp.f | ||

NEED | ||

README.rst | ||

roothaan_hall_scf.irp.f | ||

scf_density_matrix_ao.irp.f |