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