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qp2/src/kohn_sham_rs
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
..
61.rsks.bats Develop (#15) 2019-03-07 16:29:06 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
fock_matrix_rs_ks.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
NEED Develop (#10) 2019-02-22 19:19:58 +01:00
pot_functionals.irp.f Develop (#10) 2019-02-22 19:19:58 +01:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
rs_ks_energy.irp.f Develop (#15) 2019-03-07 16:29:06 +01:00
rs_ks_scf.irp.f Develop (#15) 2019-03-07 16:29:06 +01:00

============
kohn_sham_rs
============


Quick description
-----------------

The Range-separated Kohn-Sham module performs *Restricted* range-separated Hybrid calculation, 
which means that only the long-range part of the *exact* exchange is taken into account. 

The program associated to it is the :ref:`rs_ks_scf` executable. 

.. seealso:: 
 
     The documentation of the :ref:`module_dft_keywords` module for the various keywords 
     such as the exchange/correlation functionals or the range-separation parameter. 


.. seealso:: 
   To see the keywords/options associated to the |SCF| algorithm itself,  
   see the documentation of the :ref:`module_scf_utils` module. 


More advanced description
-------------------------

The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.

The Range-separated Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.

The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`


.. seealso:: 
   For a more detailed description of the |SCF| structure, 
   see the documentation of the :ref:`module_scf_utils` module.