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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_dft_one_e:
.. program:: dft_one_e
.. default-role:: option
dft_one_e
=========
This module defines the most important providers needed for the |DFT| and |RSDFT| calculations:
* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_general.irp.f`)
* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
These providers are then used in the :ref:`ks_scf` and :ref:`rs_ks_scf` programs, together within some |RSDFT| external
plugins (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
The flexibility of the functionals is handle by the two following keywords (see :ref:`module_dft_keywords`):
* :option:`dft_keywords exchange_functional` : defines which *exchange* functionals will be set
* :option:`dft_keywords correlation_functional` : defines which *correlation* functionals will be set
In the core modules of the |QP|, two functionals are implemented:
* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
Providers
---------
.. c:var:: energy_c
File : :file:`dft_one_e/e_xc_general.irp.f`
.. code:: fortran
double precision, allocatable :: energy_c (N_states)
correlation and exchange energies general providers.
Needs:
.. hlist::
:columns: 3
* :c:data:`correlation_functional`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_none`
* :c:data:`energy_c_pbe`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`e_correlation_dft`
.. c:var:: energy_x
File : :file:`dft_one_e/e_xc_general.irp.f`
.. code:: fortran
double precision, allocatable :: energy_x (N_states)
correlation energies general providers.
Needs:
.. hlist::
:columns: 3
* :c:data:`energy_x_lda`
* :c:data:`energy_x_none`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`exchange_functional`
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`e_exchange_dft`
.. c:var:: potential_c_alpha_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta correlation potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`correlation_functional`
* :c:data:`n_states`
* :c:data:`potential_c_alpha_ao_lda`
* :c:data:`potential_c_alpha_ao_none`
* :c:data:`potential_c_alpha_ao_sr_lda`
* :c:data:`potential_c_beta_ao_none`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_sr_pbe`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_c_alpha_mo`
.. c:var:: potential_c_alpha_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states)
general providers for the alpha/beta correlation potentials on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_c_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`effective_one_e_potential`
* :c:data:`trace_v_xc`
.. c:var:: potential_c_beta_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta correlation potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`correlation_functional`
* :c:data:`n_states`
* :c:data:`potential_c_alpha_ao_lda`
* :c:data:`potential_c_alpha_ao_none`
* :c:data:`potential_c_alpha_ao_sr_lda`
* :c:data:`potential_c_beta_ao_none`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_sr_pbe`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_c_alpha_mo`
.. c:var:: potential_c_beta_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states)
general providers for the alpha/beta correlation potentials on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_c_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`effective_one_e_potential`
* :c:data:`trace_v_xc`
.. c:var:: potential_x_alpha_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta exchange potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`exchange_functional`
* :c:data:`n_states`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_none`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_x_alpha_ao_sr_pbe`
* :c:data:`potential_x_beta_ao_none`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_x_alpha_mo`
.. c:var:: potential_x_alpha_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states)
general providers for the alpha/beta exchange potentials on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_x_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`effective_one_e_potential`
* :c:data:`trace_v_xc`
.. c:var:: potential_x_beta_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta exchange potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`exchange_functional`
* :c:data:`n_states`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_none`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_x_alpha_ao_sr_pbe`
* :c:data:`potential_x_beta_ao_none`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_x_alpha_mo`
.. c:var:: potential_x_beta_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states)
general providers for the alpha/beta exchange potentials on the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_x_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`effective_one_e_potential`
* :c:data:`trace_v_xc`
.. c:var:: potential_xc_alpha_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_xc_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_xc_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta exchange/correlation potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`exchange_functional`
* :c:data:`n_states`
* :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_none`
* :c:data:`potential_xc_alpha_ao_pbe`
* :c:data:`potential_xc_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_sr_pbe`
* :c:data:`potential_xc_beta_ao_none`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_xc_alpha_mo`
.. c:var:: potential_xc_alpha_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_xc_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_xc_beta_mo (mo_num,mo_num,N_states)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_xc_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`trace_v_xc_new`
.. c:var:: potential_xc_beta_ao
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_xc_alpha_ao (ao_num,ao_num,N_states)
double precision, allocatable :: potential_xc_beta_ao (ao_num,ao_num,N_states)
general providers for the alpha/beta exchange/correlation potentials on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`exchange_functional`
* :c:data:`n_states`
* :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_none`
* :c:data:`potential_xc_alpha_ao_pbe`
* :c:data:`potential_xc_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_sr_pbe`
* :c:data:`potential_xc_beta_ao_none`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_potential_alpha_xc`
* :c:data:`potential_xc_alpha_mo`
.. c:var:: potential_xc_beta_mo
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: potential_xc_alpha_mo (mo_num,mo_num,N_states)
double precision, allocatable :: potential_xc_beta_mo (mo_num,mo_num,N_states)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`potential_xc_alpha_ao`
Needed by:
.. hlist::
:columns: 3
* :c:data:`trace_v_xc_new`
.. c:var:: trace_v_h
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
* :c:data:`potential_c_alpha_mo`
* :c:data:`potential_x_alpha_mo`
* :c:data:`short_range_hartree_operator`
.. c:var:: trace_v_hxc
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
* :c:data:`potential_c_alpha_mo`
* :c:data:`potential_x_alpha_mo`
* :c:data:`short_range_hartree_operator`
.. c:var:: trace_v_xc
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: trace_v_xc (N_states)
double precision, allocatable :: trace_v_h (N_states)
double precision, allocatable :: trace_v_hxc (N_states)
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
* :c:data:`potential_c_alpha_mo`
* :c:data:`potential_x_alpha_mo`
* :c:data:`short_range_hartree_operator`
.. c:var:: trace_v_xc_new
File : :file:`dft_one_e/pot_general.irp.f`
.. code:: fortran
double precision, allocatable :: trace_v_xc_new (N_states)
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft`
* :c:data:`potential_xc_alpha_mo`