mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 23:22:24 +02:00
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
89 lines
2.4 KiB
ReStructuredText
89 lines
2.4 KiB
ReStructuredText
.. _fci:
|
|
|
|
.. program:: fci
|
|
|
|
===
|
|
fci
|
|
===
|
|
|
|
|
|
|
|
|
|
Selected Full Configuration Interaction with stochastic selection
|
|
and PT2.
|
|
|
|
This program performs a |CIPSI|-like selected |CI| using a
|
|
stochastic scheme for both the selection of the important Slater
|
|
determinants and the computation of the |PT2| correction. This
|
|
|CIPSI|-like algorithm will be performed for the lowest states of
|
|
the variational space (see :option:`determinants n_states`). The
|
|
|FCI| program will stop when reaching at least one the two following
|
|
conditions:
|
|
|
|
* number of Slater determinants > :option:`determinants n_det_max`
|
|
* abs(|PT2|) less than :option:`perturbation pt2_max`
|
|
|
|
The following other options can be of interest:
|
|
|
|
:option:`determinants read_wf`
|
|
When set to |false|, the program starts with a ROHF-like Slater
|
|
determinant as a guess wave function. When set to |true|, the
|
|
program starts with the wave function(s) stored in the |EZFIO|
|
|
directory as guess wave function(s).
|
|
|
|
:option:`determinants s2_eig`
|
|
When set to |true|, the selection will systematically add all the
|
|
necessary Slater determinants in order to have a pure spin wave
|
|
function with an |S^2| value corresponding to
|
|
:option:`determinants expected_s2`.
|
|
|
|
For excited states calculations, it is recommended to start with
|
|
:ref:`cis` or :ref:`cisd` guess wave functions, eventually in
|
|
a restricted set of |MOs|, and to set :option:`determinants s2_eig`
|
|
to |true|.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`is_zmq_slave`
|
|
* :c:data:`do_pt2`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`psi_det`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`run_cipsi`
|
|
* :c:func:`run_stochastic_cipsi`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`ci_energy`
|
|
* :c:data:`ci_electronic_energy`
|
|
* :c:data:`n_det`
|
|
* :c:data:`n_iter`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`c0_weight`
|
|
* :c:data:`psi_coef`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_det`
|
|
* :c:data:`psi_det_size`
|
|
* :c:data:`psi_det_sorted_bit`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`psi_occ_pattern`
|
|
* :c:data:`psi_energy`
|
|
* :c:data:`pt2_stoch_istate`
|
|
* :c:data:`state_average_weight`
|
|
* :c:data:`threshold_generators`
|