mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
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
96 lines
2.1 KiB
ReStructuredText
96 lines
2.1 KiB
ReStructuredText
.. _module_kohn_sham:
|
|
|
|
.. program:: kohn_sham
|
|
|
|
.. default-role:: option
|
|
|
|
=========
|
|
kohn_sham
|
|
=========
|
|
|
|
Quick description
|
|
-----------------
|
|
|
|
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
|
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
|
The program associated to it is the :ref:`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 amount of |HF| exchange.
|
|
|
|
|
|
.. 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 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 fock_matrix_ks.irp.f`
|
|
|
|
|
|
.. seealso::
|
|
For a more detailed description of the |SCF| structure,
|
|
see the documentation of the :ref:`module_scf_utils` module.
|
|
|
|
|
|
|
|
|
|
|
|
Programs
|
|
--------
|
|
|
|
* :ref:`ks_scf`
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. c:var:: ks_energy
|
|
|
|
|
|
File : :file:`ks_enery.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: ks_energy
|
|
double precision :: two_e_energy
|
|
double precision :: one_e_energy
|
|
double precision :: fock_matrix_energy
|
|
double precision :: trace_potential_xc
|
|
|
|
|
|
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
|
|
-----------------------
|