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* 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
32 lines
739 B
ReStructuredText
32 lines
739 B
ReStructuredText
============
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hartree_fock
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============
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Quick description
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-----------------
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The :ref:`scf` program performs *Restricted* Hartree-Fock
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calculations (the spatial part of the |MOs| is common for alpha and beta
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spinorbitals).
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.. seealso::
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To see the keywords/options associated to the |SCF| algorithm itself,
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see the documentation of the :ref:`module_scf_utils` module.
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More advanced description
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-------------------------
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The Hartree-Fock algorithm is a |SCF| and therefore is based on the
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:ref:`module_scf_utils` module.
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The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
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.. seealso::
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For a more detailed description of the |SCF| structure,
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see the documentation of the :ref:`module_scf_utils` module.
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