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3766 lines
105 KiB
ReStructuredText
3766 lines
105 KiB
ReStructuredText
.. _module_dft_utils_one_e:
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.. program:: dft_utils_one_e
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.. default-role:: option
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===============
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dft_utils_one_e
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===============
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This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations.
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Therefore, it contains most of the properties which depends on the one-body density and density matrix.
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The most important files and variables are:
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* The general *providers* for the x/c energies in :file:`e_xc_general.irp.f`
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* The general *providers* for the x/c potentials in :file:`pot_general.irp.f`
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* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f`
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These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`.
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It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).
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Some other interesting quantities:
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* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f`
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* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f`
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* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f`
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* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f`
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Providers
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---------
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.. c:var:: ao_effective_one_e_potential
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File : :file:`dft_utils_one_e/effective_pot.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
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double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
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ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle`
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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:`effective_one_e_potential`
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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:var:: ao_effective_one_e_potential_without_kin
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File : :file:`dft_utils_one_e/effective_pot.irp.f`
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.. code:: fortran
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double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states)
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double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states)
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ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle`
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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:`effective_one_e_potential`
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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:var:: aos_dsr_vc_alpha_pbe_w
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File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`mu_erf_dft`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_sr_x_alpha_ao_pbe`
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.. c:var:: aos_dsr_vc_beta_pbe_w
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File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`mu_erf_dft`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_sr_x_alpha_ao_pbe`
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.. c:var:: aos_dsr_vx_alpha_pbe_w
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File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`mu_erf_dft`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_sr_x_alpha_ao_pbe`
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.. c:var:: aos_dsr_vx_beta_pbe_w
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File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`mu_erf_dft`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_sr_x_alpha_ao_pbe`
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.. c:var:: aos_dvc_alpha_pbe_w
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_x_alpha_ao_pbe`
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.. c:var:: aos_dvc_beta_pbe_w
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
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double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
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aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
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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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`final_grid_points`
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* :c:data:`n_points_final_grid`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_and_grad_alpha_in_r`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`potential_x_alpha_ao_pbe`
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.. c:var:: aos_dvx_alpha_pbe_w
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
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double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_dvx_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_sr_vc_alpha_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_sr_vc_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_sr_vc_beta_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_sr_vc_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_sr_vx_alpha_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_sr_vx_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_sr_vx_beta_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_sr_vx_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_vc_alpha_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_vc_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_vc_beta_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_vc_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_vx_alpha_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_vx_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: aos_vx_beta_lda_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states)
|
|
double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states)
|
|
|
|
|
|
aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
|
|
|
|
.. c:var:: aos_vx_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: effective_one_e_potential
|
|
|
|
|
|
File : :file:`dft_utils_one_e/effective_pot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
|
|
double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
|
|
|
|
|
|
Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
|
|
|
|
on the |MO| basis
|
|
Taking the expectation value does not provide any energy, but
|
|
effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
|
|
be used in any WFT calculation.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_integrals_n_e`
|
|
* :c:data:`mo_kinetic_integrals`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
* :c:data:`short_range_hartree_operator`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_effective_one_e_potential`
|
|
|
|
|
|
.. c:var:: effective_one_e_potential_without_kin
|
|
|
|
|
|
File : :file:`dft_utils_one_e/effective_pot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states)
|
|
double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states)
|
|
|
|
|
|
Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle`
|
|
|
|
on the |MO| basis
|
|
Taking the expectation value does not provide any energy, but
|
|
effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
|
|
be used in any WFT calculation.
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_integrals_n_e`
|
|
* :c:data:`mo_kinetic_integrals`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_states`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
* :c:data:`short_range_hartree_operator`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_effective_one_e_potential`
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|
|
|
|
|
.. c:var:: energy_c
|
|
|
|
|
|
File : :file:`dft_utils_one_e/e_xc_general.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x (N_states)
|
|
double precision, allocatable :: energy_c (N_states)
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|
|
|
|
|
correlation and exchange energies general providers.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
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|
* :c:data:`energy_sr_x_lda`
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|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`e_correlation_dft`
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|
* :c:data:`e_exchange_dft`
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|
* :c:data:`shifting_constant`
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|
|
|
|
.. c:var:: energy_c_lda
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|
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File : :file:`dft_utils_one_e/e_xc.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x_lda (N_states)
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|
double precision, allocatable :: energy_c_lda (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range LDA functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
|
|
|
|
.. c:var:: energy_c_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/e_xc.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x_pbe (N_states)
|
|
double precision, allocatable :: energy_c_pbe (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range PBE functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
|
|
|
|
.. c:var:: energy_sr_c_lda
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|
|
|
|
|
File : :file:`dft_utils_one_e/sr_exc.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_sr_x_lda (N_states)
|
|
double precision, allocatable :: energy_sr_c_lda (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range LDA functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_x`
|
|
|
|
|
|
.. c:var:: energy_sr_c_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_exc.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_sr_x_pbe (N_states)
|
|
double precision, allocatable :: energy_sr_c_pbe (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range PBE functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_x`
|
|
|
|
|
|
.. c:var:: energy_sr_x_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_exc.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_sr_x_lda (N_states)
|
|
double precision, allocatable :: energy_sr_c_lda (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range LDA functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_x`
|
|
|
|
|
|
.. c:var:: energy_sr_x_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_exc.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_sr_x_pbe (N_states)
|
|
double precision, allocatable :: energy_sr_c_pbe (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range PBE functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_x`
|
|
|
|
|
|
.. c:var:: energy_x
|
|
|
|
|
|
File : :file:`dft_utils_one_e/e_xc_general.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x (N_states)
|
|
double precision, allocatable :: energy_c (N_states)
|
|
|
|
|
|
correlation and exchange energies general providers.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`energy_sr_x_lda`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`e_correlation_dft`
|
|
* :c:data:`e_exchange_dft`
|
|
* :c:data:`shifting_constant`
|
|
|
|
|
|
.. c:var:: energy_x_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/e_xc.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x_lda (N_states)
|
|
double precision, allocatable :: energy_c_lda (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range LDA functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_alpha_at_r`
|
|
|
|
|
|
|
|
.. c:var:: energy_x_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/e_xc.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: energy_x_pbe (N_states)
|
|
double precision, allocatable :: energy_c_pbe (N_states)
|
|
|
|
|
|
exchange/correlation energy with the short range PBE functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
|
|
|
|
.. c:function:: gga_sr_type_functionals:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/utils.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
|
|
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
|
|
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
|
|
|
|
|
|
routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`n_states`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_pbe_sr`
|
|
* :c:func:`ex_pbe_sr`
|
|
* :c:func:`grad_rho_ab_to_grad_rho_oc`
|
|
* :c:func:`rho_ab_to_rho_oc`
|
|
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
|
* :c:func:`v_rho_oc_to_v_rho_ab`
|
|
|
|
|
|
.. c:function:: gga_type_functionals:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/utils.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
|
|
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
|
|
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
|
|
|
|
|
|
routine that helps in building the x/c potentials on the AO basis for a GGA functional
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`n_states`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`correlation_functional`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`energy_x_pbe`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_pbe_sr`
|
|
* :c:func:`ex_pbe_sr`
|
|
* :c:func:`grad_rho_ab_to_grad_rho_oc`
|
|
* :c:func:`rho_ab_to_rho_oc`
|
|
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
|
* :c:func:`v_rho_oc_to_v_rho_ab`
|
|
|
|
|
|
.. c:var:: grad_aos_dsr_vc_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dsr_vc_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dsr_vx_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dsr_vx_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`mu_erf_dft`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dvc_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dvc_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dvx_alpha_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: grad_aos_dvx_beta_pbe_w
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states)
|
|
double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states)
|
|
|
|
|
|
aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`final_grid_points`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
|
|
.. c:var:: mu_erf_dft
|
|
|
|
|
|
File : :file:`dft_utils_one_e/mu_erf_dft.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision :: mu_erf_dft
|
|
|
|
|
|
range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mu_erf`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`energy_sr_x_lda`
|
|
* :c:data:`energy_sr_x_pbe`
|
|
|
|
|
|
.. c:var:: potential_c_alpha_ao
|
|
|
|
|
|
File : :file:`dft_utils_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)
|
|
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 exchange/correlation potentials on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`n_states`
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_potential_alpha_xc`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
|
|
|
|
.. c:var:: potential_c_alpha_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_c_alpha_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_c_alpha_mo
|
|
|
|
|
|
File : :file:`dft_utils_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)
|
|
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 exchange/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_x_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_utils_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)
|
|
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 exchange/correlation potentials on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`n_states`
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_potential_alpha_xc`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
|
|
|
|
.. c:var:: potential_c_beta_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_c_beta_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_c_beta_mo
|
|
|
|
|
|
File : :file:`dft_utils_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)
|
|
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 exchange/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_x_alpha_ao`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`effective_one_e_potential`
|
|
* :c:data:`trace_v_xc`
|
|
|
|
|
|
.. c:var:: potential_sr_c_alpha_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_c_alpha_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_c_beta_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_c_beta_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_x_alpha_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_x_alpha_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_x_beta_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_sr_x_beta_ao_pbe
|
|
|
|
|
|
File : :file:`dft_utils_one_e/sr_pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
|
|
|
|
|
exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_grad_in_r_array`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_x_alpha_ao
|
|
|
|
|
|
File : :file:`dft_utils_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)
|
|
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 exchange/correlation potentials on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`correlation_functional`
|
|
* :c:data:`exchange_functional`
|
|
* :c:data:`n_states`
|
|
* :c:data:`potential_sr_c_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_lda`
|
|
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
|
* :c:data:`potential_x_alpha_ao_lda`
|
|
* :c:data:`potential_x_alpha_ao_pbe`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_potential_alpha_xc`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
|
|
|
|
.. c:var:: potential_x_alpha_ao_lda
|
|
|
|
|
|
File : :file:`dft_utils_one_e/pot_ao.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
|
double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states)
|
|
|
|
|
|
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`aos_in_r_array`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`n_points_final_grid`
|
|
* :c:data:`n_states`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`potential_x_alpha_ao`
|
|
|
|
|
|
.. c:var:: potential_x_alpha_ao_pbe
|
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states)
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exchange/correlation alpha/beta potentials with the short range PBE functional 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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`n_points_final_grid`
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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:`potential_x_alpha_ao`
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.. c:var:: potential_x_alpha_mo
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File : :file:`dft_utils_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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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 exchange/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_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_utils_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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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 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:`correlation_functional`
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* :c:data:`exchange_functional`
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* :c:data:`n_states`
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* :c:data:`potential_sr_c_alpha_ao_lda`
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* :c:data:`potential_sr_x_alpha_ao_lda`
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* :c:data:`potential_sr_x_alpha_ao_pbe`
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* :c:data:`potential_x_alpha_ao_lda`
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* :c:data:`potential_x_alpha_ao_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_x_alpha_mo`
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.. c:var:: potential_x_beta_ao_lda
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states)
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short range exchange/correlation alpha/beta potentials with LDA functional 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:`aos_in_r_array`
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* :c:data:`aos_vc_alpha_lda_w`
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* :c:data:`n_points_final_grid`
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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:`potential_x_alpha_ao`
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.. c:var:: potential_x_beta_ao_pbe
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File : :file:`dft_utils_one_e/pot_ao.irp.f`
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.. code:: fortran
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double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states)
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double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states)
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exchange/correlation alpha/beta potentials with the short range PBE functional 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:`aos_grad_in_r_array`
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* :c:data:`aos_in_r_array`
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* :c:data:`aos_vc_alpha_pbe_w`
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* :c:data:`n_points_final_grid`
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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:`potential_x_alpha_ao`
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.. c:var:: potential_x_beta_mo
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File : :file:`dft_utils_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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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 exchange/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_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:: psi_dft_energy_h_core
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File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_dft_energy_kinetic (N_states)
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double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states)
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double precision, allocatable :: psi_dft_energy_h_core (N_states)
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kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_integrals_n_e`
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* :c:data:`mo_kinetic_integrals`
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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:var:: psi_dft_energy_kinetic
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File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_dft_energy_kinetic (N_states)
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double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states)
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double precision, allocatable :: psi_dft_energy_h_core (N_states)
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kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_integrals_n_e`
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* :c:data:`mo_kinetic_integrals`
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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:var:: psi_dft_energy_nuclear_elec
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File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f`
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.. code:: fortran
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double precision, allocatable :: psi_dft_energy_kinetic (N_states)
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double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states)
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double precision, allocatable :: psi_dft_energy_h_core (N_states)
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kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+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:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`mo_integrals_n_e`
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* :c:data:`mo_kinetic_integrals`
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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:var:: shifting_constant
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File : :file:`dft_utils_one_e/shifted_potential.irp.f`
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.. code:: fortran
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double precision, allocatable :: shifting_constant (N_states)
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shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec
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constant to add to the potential in order to obtain the variational energy as
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the eigenvalue of the effective long-range Hamiltonian
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(see original paper of Levy PRL 113, 113002 (2014), equation (17) )
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_num`
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* :c:data:`energy_x`
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* :c:data:`n_states`
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* :c:data:`short_range_hartree_operator`
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* :c:data:`trace_v_xc`
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.. c:var:: short_range_hartree
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File : :file:`dft_utils_one_e/sr_coulomb.irp.f`
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.. code:: fortran
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double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states)
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double precision, allocatable :: short_range_hartree (N_states)
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short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}`
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short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)`
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= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_integrals_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_average_mo_for_dft`
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* :c:data:`one_e_dm_mo_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:`effective_one_e_potential`
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* :c:data:`shifting_constant`
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* :c:data:`trace_v_xc`
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.. c:var:: short_range_hartree_operator
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File : :file:`dft_utils_one_e/sr_coulomb.irp.f`
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.. code:: fortran
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double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states)
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double precision, allocatable :: short_range_hartree (N_states)
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short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}`
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short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)`
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= :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}`
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Needs:
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|
.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_integrals_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`n_states`
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* :c:data:`one_e_dm_average_mo_for_dft`
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* :c:data:`one_e_dm_mo_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:`effective_one_e_potential`
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* :c:data:`shifting_constant`
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* :c:data:`trace_v_xc`
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.. c:var:: trace_v_h
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File : :file:`dft_utils_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_x_alpha_mo`
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* :c:data:`short_range_hartree_operator`
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|
|
Needed by:
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|
.. hlist::
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|
:columns: 3
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|
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* :c:data:`shifting_constant`
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.. c:var:: trace_v_hxc
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File : :file:`dft_utils_one_e/pot_general.irp.f`
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.. code:: fortran
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|
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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:
|
|
|
|
.. hlist::
|
|
: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`
|
|
* :c:data:`one_e_dm_mo_beta_for_dft`
|
|
* :c:data:`potential_x_alpha_mo`
|
|
* :c:data:`short_range_hartree_operator`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
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|
|
* :c:data:`shifting_constant`
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.. c:var:: trace_v_xc
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File : :file:`dft_utils_one_e/pot_general.irp.f`
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.. code:: fortran
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|
|
double precision, allocatable :: trace_v_xc (N_states)
|
|
double precision, allocatable :: trace_v_h (N_states)
|
|
double precision, allocatable :: trace_v_hxc (N_states)
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|
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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:
|
|
|
|
.. hlist::
|
|
:columns: 3
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|
|
* :c:data:`mo_num`
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* :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_x_alpha_mo`
|
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* :c:data:`short_range_hartree_operator`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`shifting_constant`
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Subroutines / functions
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-----------------------
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.. c:function:: berf:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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function berf(a)
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.. c:function:: dberfda:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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function dberfda(a)
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.. c:function:: dpol:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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double precision function dpol(rs)
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.. c:function:: dpold:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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double precision function dpold(rs)
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.. c:function:: dpoldd:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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double precision function dpoldd(rs)
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.. c:function:: ec_lda:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b)
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`ec_pbe_only`
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* :c:func:`ec_pbe_sr`
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* :c:data:`energy_x_lda`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ecpw`
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.. c:function:: ec_lda_sr:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b)
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Called by:
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.. hlist::
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:columns: 3
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* :c:data:`aos_sr_vc_alpha_lda_w`
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* :c:data:`aos_vc_alpha_lda_w`
|
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* :c:func:`ec_pbe_only`
|
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* :c:func:`ec_pbe_sr`
|
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* :c:data:`energy_sr_x_lda`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ecorrlr`
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* :c:func:`ecpw`
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* :c:func:`vcorrlr`
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.. c:function:: ec_only_lda_sr:
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File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
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.. code:: fortran
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subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec)
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ecorrlr`
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* :c:func:`ecpw`
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.. c:function:: ec_pbe_only:
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File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f`
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.. code:: fortran
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subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec)
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Short-range PBE correlation energy functional for erf interaction
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input : ==========
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mu = range separated parameter
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rhoc, rhoo = total density and spin density
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sigmacc = square of the gradient of the total density
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sigmaco = square of the gradient of the spin density
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sigmaoo = scalar product between the gradient of the total density and the one of the spin density
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output: ==========
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ec = correlation energy
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Calls:
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|
.. hlist::
|
|
:columns: 3
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* :c:func:`ec_lda`
|
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* :c:func:`ec_lda_sr`
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.. c:function:: ec_pbe_sr:
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File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f`
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.. code:: fortran
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|
|
subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
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|
|
Short-range PBE correlation energy functional for erf interaction
|
|
|
|
input : ==========
|
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|
|
mu = range separated parameter
|
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|
|
rhoc, rhoo = total density and spin density
|
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|
|
sigmacc = square of the gradient of the total density
|
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|
|
sigmaco = square of the gradient of the spin density
|
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|
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sigmaoo = scalar product between the gradient of the total density and the one of the spin density
|
|
|
|
output: ==========
|
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|
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ec = correlation energy
|
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|
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all variables v** are energy derivatives with respect to components of the density
|
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vrhoc = derivative with respect to the total density
|
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|
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vrhoo = derivative with respect to spin density
|
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|
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vsigmacc = derivative with respect to the square of the gradient of the total density
|
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|
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vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities
|
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|
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vsigmaoo = derivative with respect to the square of the gradient of the psin density
|
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|
|
Called by:
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|
|
.. hlist::
|
|
:columns: 3
|
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|
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* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_lda`
|
|
* :c:func:`ec_lda_sr`
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|
|
.. c:function:: ecorrlr:
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|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
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|
|
.. code:: fortran
|
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|
|
subroutine ecorrlr(rs,z,mu,eclr)
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|
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Called by:
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.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_lda_sr`
|
|
* :c:func:`ec_only_lda_sr`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ecpw`
|
|
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|
|
.. c:function:: ecpw:
|
|
|
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|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
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|
|
.. code:: fortran
|
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|
|
subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd)
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|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_lda`
|
|
* :c:func:`ec_lda_sr`
|
|
* :c:func:`ec_only_lda_sr`
|
|
* :c:func:`ecorrlr`
|
|
* :c:func:`vcorrlr`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gpw`
|
|
|
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|
|
.. c:function:: ex_lda:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b)
|
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|
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|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`energy_x_lda`
|
|
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|
|
.. c:function:: ex_lda_sr:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`aos_sr_vc_alpha_lda_w`
|
|
* :c:data:`aos_vc_alpha_lda_w`
|
|
* :c:data:`energy_sr_x_lda`
|
|
* :c:func:`ex_pbe_sr`
|
|
* :c:func:`ex_pbe_sr_only`
|
|
|
|
|
|
.. c:function:: ex_pbe_sr:
|
|
|
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|
|
File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b)
|
|
|
|
|
|
mu = range separation parameter
|
|
rho_a = density alpha
|
|
rho_b = density beta
|
|
grd_rho_a_2 = (gradient rho_a)^2
|
|
grd_rho_b_2 = (gradient rho_b)^2
|
|
grd_rho_a_b = (gradient rho_a).(gradient rho_b)
|
|
ex = exchange energy density at the density and corresponding gradients of the density
|
|
vx_rho_a = d ex / d rho_a
|
|
vx_rho_b = d ex / d rho_b
|
|
vx_grd_rho_a_2 = d ex / d grd_rho_a_2
|
|
vx_grd_rho_b_2 = d ex / d grd_rho_b_2
|
|
vx_grd_rho_a_b = d ex / d grd_rho_a_b
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ex_lda_sr`
|
|
|
|
|
|
.. c:function:: ex_pbe_sr_only:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex)
|
|
|
|
|
|
rho_a = density alpha
|
|
rho_b = density beta
|
|
grd_rho_a_2 = (gradient rho_a)^2
|
|
grd_rho_b_2 = (gradient rho_b)^2
|
|
grd_rho_a_b = (gradient rho_a).(gradient rho_b)
|
|
ex = exchange energy density at point r
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ex_lda_sr`
|
|
|
|
|
|
.. c:function:: g0d:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function g0d(rs)
|
|
|
|
|
|
|
|
|
|
.. c:function:: g0dd:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function g0dd(rs)
|
|
|
|
|
|
|
|
|
|
.. c:function:: g0f:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function g0f(x)
|
|
|
|
|
|
|
|
|
|
.. c:function:: gpw:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ecpw`
|
|
|
|
|
|
.. c:function:: grad_rho_ab_to_grad_rho_oc:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
|
|
.. c:function:: qrpa:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function Qrpa(x)
|
|
|
|
|
|
|
|
|
|
.. c:function:: qrpad:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function Qrpad(x)
|
|
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|
|
|
|
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|
|
.. c:function:: qrpadd:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision function Qrpadd(x)
|
|
|
|
|
|
|
|
|
|
.. c:function:: rho_ab_to_rho_oc:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
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|
|
subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
|
|
.. c:function:: rho_oc_to_rho_ab:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b)
|
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|
|
.. c:function:: v_grad_rho_oc_to_v_grad_rho_ab:
|
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|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
|
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|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
|
|
.. c:function:: v_rho_ab_to_v_rho_oc:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c)
|
|
|
|
|
|
|
|
|
|
.. c:function:: v_rho_oc_to_v_rho_ab:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`gga_sr_type_functionals`
|
|
* :c:func:`gga_type_functionals`
|
|
|
|
|
|
.. c:function:: vcorrlr:
|
|
|
|
|
|
File : :file:`dft_utils_one_e/exc_sr_lda.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
|
|
|
|
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ec_lda_sr`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ecpw`
|
|
|