9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 11:43:30 +01:00
qp2/src/fci
Anthony Scemama 8b22e38c9c
Develop (#15)
* 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
2019-03-07 16:29:06 +01:00
..
40.fci.bats Develop (#10) 2019-02-22 19:19:58 +01:00
class.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
fci.irp.f Develop (#15) 2019-03-07 16:29:06 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
pt2.irp.f Folder -> directory 2019-01-29 23:10:00 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00
save_energy.irp.f Initial commit 2019-01-25 11:39:31 +01:00

===
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.