mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
8b22e38c9c
* 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:
|
|
|
|
.. program:: fci
|
|
|
|
.. default-role:: option
|
|
|
|
===
|
|
fci
|
|
===
|
|
|
|
|
|
|CIPSI| algorithm in the full configuration interaction space.
|
|
|
|
|
|
The user point of view
|
|
----------------------
|
|
|
|
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
|
|
the selection and the |PT2| contribution,
|
|
|
|
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
|
|
the |EZFIO| database.
|
|
|
|
|
|
The main keywords/options for this module are:
|
|
|
|
* :option:`determinants n_det_max` : maximum number of Slater determinants in
|
|
the |CIPSI| wave function. The :ref:`fci` program will stop when the size of
|
|
the |CIPSI| wave function will exceed :option:`determinants n_det_max`.
|
|
|
|
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the
|
|
|CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`,
|
|
the |CIPSI| calculation stops.
|
|
|
|
* :option:`determinants n_states` : number of states to consider in the |CIPSI|
|
|
calculation.
|
|
|
|
* :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like
|
|
determinant, if |true|, starts with the current wave function(s) stored in
|
|
the |EZFIO| directory.
|
|
|
|
.. note::
|
|
For a multi-state calculation, it is recommended to start with :ref:`cis`
|
|
or :ref:`cisd` wave functions as a guess.
|
|
|
|
* :option:`determinants expected_s2` : expected value of |S^2| for the
|
|
desired spin multiplicity.
|
|
|
|
* :option:`determinants s2_eig` : if |true|, systematically add all the
|
|
determinants needed to have a pure value of |S^2|. Also, if |true|, it
|
|
tracks only the states having the good :option:`determinants expected_s2`.
|
|
|
|
|
|
|
|
|
|
The programmer's point of view
|
|
------------------------------
|
|
|
|
This module was created with the :ref:`module_cipsi` module.
|
|
|
|
.. seealso::
|
|
|
|
The documentation of the :ref:`module_cipsi` module.
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: energy
|
|
|
|
Calculated Selected |FCI| energy
|
|
|
|
|
|
.. option:: energy_pt2
|
|
|
|
Calculated |FCI| energy + |PT2|
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`fci`
|
|
* :ref:`pt2`
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: do_ddci
|
|
|
|
|
|
File : :file:`fci/class.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical :: do_only_1h1p
|
|
logical :: do_ddci
|
|
|
|
|
|
In the FCI case, all those are always false
|
|
|
|
|
|
|
|
.. c:var:: do_only_1h1p
|
|
|
|
|
|
File : :file:`fci/class.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical :: do_only_1h1p
|
|
logical :: do_ddci
|
|
|
|
|
|
In the FCI case, all those are always false
|
|
|
|
|
|
|
|
|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: save_energy:
|
|
|
|
|
|
File : :file:`fci/save_energy.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine save_energy(E,pt2)
|
|
|
|
|
|
Saves the energy in |EZFIO|.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_fci_energy`
|
|
* :c:func:`ezfio_set_fci_energy_pt2`
|
|
|