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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 * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * 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 * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
161 lines
3.0 KiB
ReStructuredText
161 lines
3.0 KiB
ReStructuredText
.. _module_fci:
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.. program:: fci
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.. default-role:: option
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===
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fci
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===
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|CIPSI| algorithm in the full configuration interaction space.
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The user point of view
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----------------------
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* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
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the selection and the |PT2| contribution,
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* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
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the |EZFIO| database.
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The main keywords/options for this module are:
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* :option:`determinants n_det_max` : maximum number of Slater determinants in
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the |CIPSI| wave function. The :ref:`fci` program will stop when the size of
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the |CIPSI| wave function will exceed :option:`determinants n_det_max`.
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* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the
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|CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`,
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the |CIPSI| calculation stops.
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* :option:`determinants n_states` : number of states to consider in the |CIPSI|
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calculation.
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* :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like
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determinant, if |true|, starts with the current wave function(s) stored in
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the |EZFIO| directory.
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.. note::
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For a multi-state calculation, it is recommended to start with :ref:`cis`
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or :ref:`cisd` wave functions as a guess.
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* :option:`determinants expected_s2` : expected value of |S^2| for the
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desired spin multiplicity.
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* :option:`determinants s2_eig` : if |true|, systematically add all the
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determinants needed to have a pure value of |S^2|. Also, if |true|, it
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tracks only the states having the good :option:`determinants expected_s2`.
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The programmer's point of view
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------------------------------
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This module was created with the :ref:`module_cipsi` module.
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.. seealso::
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The documentation of the :ref:`module_cipsi` module.
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EZFIO parameters
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----------------
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.. option:: energy
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Calculated Selected |FCI| energy
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.. option:: energy_pt2
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Calculated |FCI| energy + |PT2|
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Programs
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--------
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* :ref:`fci`
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* :ref:`pt2`
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Providers
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---------
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.. c:var:: do_ddci
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File : :file:`fci/class.irp.f`
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.. code:: fortran
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logical :: do_only_1h1p
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logical :: do_ddci
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In the FCI case, all those are always false
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.. c:var:: do_only_1h1p
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File : :file:`fci/class.irp.f`
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.. code:: fortran
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logical :: do_only_1h1p
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logical :: do_ddci
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In the FCI case, all those are always false
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Subroutines / functions
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-----------------------
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.. c:function:: save_energy:
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File : :file:`fci/save_energy.irp.f`
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.. code:: fortran
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subroutine save_energy(E,pt2)
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Saves the energy in |EZFIO|.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_cipsi`
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* :c:func:`run_stochastic_cipsi`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_fci_energy`
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* :c:func:`ezfio_set_fci_energy_pt2`
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