mirror of
https://github.com/QuantumPackage/qp2.git
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bb23d6a5b5
+ added the pt_charges integrals to the usual v_ne + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction) |
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| .. | ||
| 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.