qp2/docs/source/programs/cisd.rst

.. _cisd: 
 
.. program:: cisd 
 
==== 
cisd 
==== 
 
 
 
 
 Configuration Interaction with Single and Double excitations. 
  
 This program takes a reference Slater determinant of ROHF-like occupancy, 
  
 and performs all single and double excitations on top of it, disregarding 
 spatial symmetry and compute the "n_states" lowest eigenstates of that CI 
 matrix (see :option:`determinants n_states`). 
  
 This program can be useful in many cases: 
  
 * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural 
   orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf 
   solution, 
   do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural 
   orbitals as a guess for the :c:func:`scf`. 
  
  
  
 * **Excited states calculations**: the lowest excited states are much likely to 
   be dominanted by single- or double-excitations. 
   Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within 
   the CISD space 
   in the |EZFIO| directory, which can afterward be used as guess wave functions 
   for a further multi-state fci calculation if you specify "read_wf" = True 
   before running the fci executable (see :option:`determinants read_wf`). 
   Also, if you specify "s2_eig" = True, the cisd will only retain states 
   having the good value :math:`S^2` value 
   (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). 
   If "s2_eig" = False, it will take the lowest n_states, whatever 
   multiplicity they are. 
  
  
  
   Note: if you would like to discard some orbitals, use 
   :ref:`qp_set_mo_class` to specify: 
  
   * "core" orbitals which will be always doubly occupied 
  
   * "act" orbitals where an electron can be either excited from or to 
  
   * "del" orbitals which will be never occupied 
  
 
 Needs: 
 
 .. hlist:: 
    :columns: 3 
 
    * :c:data:`n_states` 
    * :c:data:`read_wf` 
 
 Calls: 
 
 .. hlist:: 
    :columns: 3 
 
    * :c:func:`run` 
 
 Touches: 
 
 .. hlist:: 
    :columns: 3 
 
    * :c:data:`fock_matrix_ao_alpha` 
    * :c:data:`fock_matrix_ao_alpha` 
    * :c:data:`mo_coef` 
    * :c:data:`level_shift` 
    * :c:data:`mo_coef` 
    * :c:data:`read_wf`