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QuantumPackage/docs/source/programs/fci.rst
Anthony Scemama 8b22e38c9c
Develop (#15)
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* Thesis Yann

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* Doc

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* modif TODO

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* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

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* Comments in selection

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* 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

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* Merge toto

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* Cleaning repo

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* Contributors

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* bibtex
2019-03-07 16:29:06 +01:00

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.. _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`