.. _module_dft_utils_one_e: .. program:: dft_utils_one_e .. default-role:: option =============== dft_utils_one_e =============== This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations with the LDA and PBE functionals. Therefore, it contains most of the properties which depends on the one-body density and density matrix. Some interesting quantities you might take a look at: * The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f` * 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` * The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f` * LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f` Providers --------- .. c:var:: ao_effective_one_e_potential File : :file:`dft_utils_one_e/effective_pot.irp.f` .. code:: fortran double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) 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` Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`effective_one_e_potential` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` .. c:var:: ao_effective_one_e_potential_without_kin File : :file:`dft_utils_one_e/effective_pot.irp.f` .. code:: fortran double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) 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` Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`effective_one_e_potential` * :c:data:`mo_coef` * :c:data:`mo_num` * :c:data:`n_states` .. 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_c_alpha_mo` * :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_c_alpha_mo` * :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:: energy_sr_c_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` .. 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:`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` .. 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` .. 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:`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` .. 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:`n_states` Called by: .. hlist:: :columns: 3 * :c:data:`aos_sr_vc_alpha_pbe_w` * :c:data:`aos_sr_vxc_alpha_pbe_w` * :c:data:`energy_sr_x_pbe` * :c:data:`energy_x_sr_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` Called by: .. hlist:: :columns: 3 * :c:data:`aos_vc_alpha_pbe_w` * :c:data:`aos_vxc_alpha_pbe_w` * :c:data:`energy_c_pbe` * :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:: 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:`aos_sr_vxc_alpha_lda_w` * :c:data:`aos_sr_vxc_alpha_pbe_w` * :c:data:`energy_c_sr_lda` * :c:data:`energy_sr_x_lda` * :c:data:`energy_sr_x_pbe` * :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_pbe` .. c:var:: psi_dft_energy_h_core File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` .. code:: fortran double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states) 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 Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`mo_integrals_n_e` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` .. c:var:: psi_dft_energy_kinetic File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` .. code:: fortran double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states) 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 Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`mo_integrals_n_e` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` .. c:var:: psi_dft_energy_nuclear_elec File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` .. code:: fortran double precision, allocatable :: psi_dft_energy_kinetic (N_states) double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) double precision, allocatable :: psi_dft_energy_h_core (N_states) 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 Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`mo_integrals_n_e` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_num` * :c:data:`n_states` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` .. c:var:: short_range_hartree File : :file:`dft_utils_one_e/sr_coulomb.irp.f` .. code:: fortran double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) double precision, allocatable :: short_range_hartree (N_states) short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` Needs: .. hlist:: :columns: 3 * :c:data:`mo_integrals_erf_map` * :c:data:`mo_integrals_map` * :c:data:`mo_num` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`n_states` * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`one_e_dm_mo_for_dft` Needed by: .. hlist:: :columns: 3 * :c:data:`effective_one_e_potential` * :c:data:`trace_v_xc` .. c:var:: short_range_hartree_operator File : :file:`dft_utils_one_e/sr_coulomb.irp.f` .. code:: fortran double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) double precision, allocatable :: short_range_hartree (N_states) short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` Needs: .. hlist:: :columns: 3 * :c:data:`mo_integrals_erf_map` * :c:data:`mo_integrals_map` * :c:data:`mo_num` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`n_states` * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`one_e_dm_mo_for_dft` Needed by: .. hlist:: :columns: 3 * :c:data:`effective_one_e_potential` * :c:data:`trace_v_xc` Subroutines / functions ----------------------- .. c:function:: berf: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran function berf(a) .. c:function:: dberfda: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran function dberfda(a) .. c:function:: dpol: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran double precision function dpol(rs) .. c:function:: dpold: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran double precision function dpold(rs) .. c:function:: dpoldd: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran double precision function dpoldd(rs) .. c:function:: ec_lda: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b) Called by: .. hlist:: :columns: 3 * :c:func:`ec_pbe_only` * :c:func:`ec_pbe_sr` * :c:data:`energy_c_lda` Calls: .. hlist:: :columns: 3 * :c:func:`ecpw` .. c:function:: ec_lda_sr: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b) Called by: .. hlist:: :columns: 3 * :c:data:`aos_sr_vc_alpha_lda_w` * :c:data:`aos_sr_vxc_alpha_lda_w` * :c:data:`aos_vc_alpha_lda_w` * :c:data:`aos_vxc_alpha_lda_w` * :c:func:`ec_pbe_only` * :c:func:`ec_pbe_sr` * :c:data:`energy_c_sr_lda` * :c:data:`energy_sr_x_lda` Calls: .. hlist:: :columns: 3 * :c:func:`ecorrlr` * :c:func:`ecpw` * :c:func:`vcorrlr` .. c:function:: ec_only_lda_sr: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec) Calls: .. hlist:: :columns: 3 * :c:func:`ecorrlr` * :c:func:`ecpw` .. c:function:: ec_pbe_only: File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` .. code:: fortran subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec) Short-range pbe correlation energy functional for erf interaction input : ========== mu = range separated parameter rhoc, rhoo = total density and spin density sigmacc = square of the gradient of the total density sigmaco = square of the gradient of the spin density sigmaoo = scalar product between the gradient of the total density and the one of the spin density output: ========== ec = correlation energy Calls: .. hlist:: :columns: 3 * :c:func:`ec_lda` * :c:func:`ec_lda_sr` .. c:function:: ec_pbe_sr: File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` .. code:: fortran subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) Short-range pbe correlation energy functional for erf interaction input : ========== mu = range separated parameter rhoc, rhoo = total density and spin density sigmacc = square of the gradient of the total density sigmaco = square of the gradient of the spin density sigmaoo = scalar product between the gradient of the total density and the one of the spin density output: ========== ec = correlation energy all variables v** are energy derivatives with respect to components of the density vrhoc = derivative with respect to the total density vrhoo = derivative with respect to spin density vsigmacc = derivative with respect to the square of the gradient of the total density vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities vsigmaoo = derivative with respect to the square of the gradient of the psin density Called by: .. hlist:: :columns: 3 * :c:func:`gga_sr_type_functionals` * :c:func:`gga_type_functionals` Calls: .. hlist:: :columns: 3 * :c:func:`ec_lda` * :c:func:`ec_lda_sr` .. c:function:: ecorrlr: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran subroutine ecorrlr(rs,z,mu,eclr) Called by: .. hlist:: :columns: 3 * :c:func:`ec_lda_sr` * :c:func:`ec_only_lda_sr` Calls: .. hlist:: :columns: 3 * :c:func:`ecpw` .. c:function:: ecpw: File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` .. code:: fortran subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd) 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` .. 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) Called by: .. hlist:: :columns: 3 * :c:data:`energy_x_lda` .. 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_sr_vxc_alpha_lda_w` * :c:data:`aos_vc_alpha_lda_w` * :c:data:`aos_vxc_alpha_lda_w` * :c:data:`energy_sr_x_lda` * :c:data:`energy_x_sr_lda` * :c:func:`ex_pbe_sr` * :c:func:`ex_pbe_sr_only` .. c:function:: ex_pbe_sr: 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) .. 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 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) .. c:function:: v_grad_rho_oc_to_v_grad_rho_ab: 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) 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`