mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-20 11:32:04 +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 |
||
|---|---|---|
| .. | ||
| 10.hf.bats | ||
| EZFIO.cfg | ||
| fock_matrix_hf.irp.f | ||
| hf_energy.irp.f | ||
| NEED | ||
| README.rst | ||
| scf.irp.f | ||
============ hartree_fock ============ Quick description ----------------- The :ref:`scf` program performs *Restricted* Hartree-Fock calculations (the spatial part of the |MOs| is common for alpha and beta spinorbitals). .. seealso:: To see the keywords/options associated to the |SCF| algorithm itself, see the documentation of the :ref:`module_scf_utils` module. More advanced description ------------------------- The Hartree-Fock algorithm is a |SCF| and therefore is based on the :ref:`module_scf_utils` module. The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`. .. seealso:: For a more detailed description of the |SCF| structure, see the documentation of the :ref:`module_scf_utils` module.