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QuantumPackage/docs/source/modules/kohn_sham_rs.rst

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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
.. _module_kohn_sham_rs:
.. program:: kohn_sham_rs
.. default-role:: option
============
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.
EZFIO parameters
----------------
.. option:: energy
Energy range separated hybrid
Programs
--------
* :ref:`rs_ks_scf`
Providers
---------
.. c:var:: ao_potential_alpha_xc
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`potential_c_alpha_ao`
* :c:data:`potential_x_alpha_ao`
* :c:data:`potential_xc_alpha_ao`
* :c:data:`same_xc_func`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`rs_ks_energy`
.. c:var:: ao_potential_beta_xc
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`potential_c_alpha_ao`
* :c:data:`potential_x_alpha_ao`
* :c:data:`potential_xc_alpha_ao`
* :c:data:`same_xc_func`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`rs_ks_energy`
.. c:var:: e_correlation_dft
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision :: e_correlation_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_c`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
* :c:data:`rs_ks_energy`
.. c:var:: e_exchange_dft
File : :file:`pot_functionals.irp.f`
.. code:: fortran
double precision :: e_exchange_dft
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_x`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
* :c:data:`rs_ks_energy`
.. c:var:: fock_matrix_alpha_no_xc_ao
File : :file:`fock_matrix_rs_ks.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
Mono electronic an Coulomb matrix in ao basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
.. c:var:: fock_matrix_beta_no_xc_ao
File : :file:`fock_matrix_rs_ks.irp.f`
.. code:: fortran
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
Mono electronic an Coulomb matrix in ao basis set
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_two_e_integral_alpha`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
.. c:var:: fock_matrix_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: one_e_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: rs_ks_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: trace_potential_xc
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
.. c:var:: two_e_energy
File : :file:`rs_ks_energy.irp.f`
.. code:: fortran
double precision :: rs_ks_energy
double precision :: two_e_energy
double precision :: one_e_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_potential_alpha_xc`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`e_correlation_dft`
* :c:data:`e_exchange_dft`
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`nuclear_repulsion`
* :c:data:`scf_density_matrix_ao_alpha`
* :c:data:`scf_density_matrix_ao_beta`
Needed by:
.. hlist::
:columns: 3
* :c:data:`extra_e_contrib_density`
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional:
File : :file:`rs_ks_scf.irp.f`
.. code:: fortran
subroutine check_coherence_functional
Needs:
.. hlist::
:columns: 3
* :c:data:`correlation_functional`
Update documentation
2020-12-06 22:58:30 +01:00
* :c:data:`exchange_functional`
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
Called by:
.. hlist::
:columns: 3
* :c:func:`rs_ks_scf`
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