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* 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
325 lines
7.4 KiB
ReStructuredText
325 lines
7.4 KiB
ReStructuredText
.. _module_density_for_dft:
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.. program:: density_for_dft
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.. default-role:: option
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===============
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density_for_dft
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===============
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This module defines the *provider* of the density used for the |DFT| related
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calculations. This definition is done through the keyword
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:option:`density_for_dft density_for_dft`. The density can be:
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* `WFT`: the density is computed with a potentially multi determinant wave
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function (see variables `psi_det` and `psi_det`)# input_density: the density
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is set to a density previously stored in the |EZFIO| directory (see
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``aux_quantities``)
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* `damping_rs_dft`: the density is damped between the input_density and the WFT
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density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
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EZFIO parameters
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----------------
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.. option:: density_for_dft
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Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
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Default: WFT
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.. option:: damping_for_rs_dft
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damping factor for the density used in RSFT.
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Default: 0.5
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.. option:: no_core_density
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if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
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Default: full_density
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Providers
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---------
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.. c:var:: one_body_dm_mo_alpha_one_det
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
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One body density matrix on the |MO| basis for a single determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_num`
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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:`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:var:: one_body_dm_mo_beta_one_det
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
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double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
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One body density matrix on the |MO| basis for a single determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_num`
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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:`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:var:: one_e_dm_alpha_ao_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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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:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_at_r`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_average_mo_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
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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_for_dft`
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* :c:data:`state_average_weight`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`short_range_hartree_operator`
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.. c:var:: one_e_dm_beta_ao_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
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double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
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one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
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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:`one_e_dm_mo_alpha_for_dft`
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* :c:data:`one_e_dm_mo_beta_for_dft`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_at_r`
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* :c:data:`one_e_dm_alpha_in_r`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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.. c:var:: one_e_dm_mo_alpha_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
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density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`damping_for_rs_dft`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`density_for_dft`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`no_core_density`
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* :c:data:`one_body_dm_mo_alpha_one_det`
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* :c:data:`one_e_dm_mo_alpha`
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* :c:data:`one_e_dm_mo_alpha_average`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft`
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* :c:data:`one_e_dm_mo_for_dft`
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* :c:data:`psi_dft_energy_kinetic`
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* :c:data:`trace_v_xc`
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* :c:data:`trace_v_xc_new`
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.. c:var:: one_e_dm_mo_beta_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
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density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`damping_for_rs_dft`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`density_for_dft`
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* :c:data:`mo_coef`
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* :c:data:`mo_num`
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* :c:data:`n_core_orb`
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* :c:data:`n_states`
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* :c:data:`no_core_density`
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* :c:data:`one_body_dm_mo_alpha_one_det`
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* :c:data:`one_e_dm_mo_alpha`
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* :c:data:`one_e_dm_mo_alpha_average`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_alpha_ao_for_dft`
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* :c:data:`one_e_dm_mo_for_dft`
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* :c:data:`psi_dft_energy_kinetic`
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* :c:data:`trace_v_xc`
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* :c:data:`trace_v_xc_new`
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.. c:var:: one_e_dm_mo_for_dft
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File : :file:`density_for_dft/density_for_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: one_e_dm_mo_for_dft (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:`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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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_average_mo_for_dft`
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* :c:data:`short_range_hartree_operator`
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