.. _ao_one_e_integrals: .. program:: ao_one_e_integrals .. default-role:: option ================== AO_one_e_integrals ================== All the one-electron integrals in the |AO| basis are here. EZFIO parameters ---------------- .. option:: integral_nuclear Nucleus-electron integrals in |AO| basis set .. option:: integral_kinetic Kinetic energy integrals in |AO| basis set .. option:: integral_pseudo Pseudopotential integrals in |AO| basis set .. option:: integral_overlap Overlap integrals in |AO| basis set .. option:: disk_access_ao_one_integrals Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] Default: None Providers --------- .. c:var:: ao_cart_to_sphe_coef .. code:: text double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) integer :: ao_cart_to_sphe_num File: :file:`ao_ortho_canonical.irp.f` Coefficients to go from cartesian to spherical coordinates in the current basis set .. c:var:: ao_cart_to_sphe_inv .. code:: text double precision, allocatable :: ao_cart_to_sphe_inv (ao_cart_to_sphe_num,ao_num) File: :file:`ao_ortho_canonical.irp.f` Inverse of :c:var:`ao_cart_to_sphe_coef` .. c:var:: ao_cart_to_sphe_num .. code:: text double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) integer :: ao_cart_to_sphe_num File: :file:`ao_ortho_canonical.irp.f` Coefficients to go from cartesian to spherical coordinates in the current basis set .. c:var:: ao_cart_to_sphe_overlap .. code:: text double precision, allocatable :: ao_cart_to_sphe_overlap (ao_cart_to_sphe_num,ao_cart_to_sphe_num) File: :file:`ao_ortho_canonical.irp.f` |AO| overlap matrix in the spherical basis set .. c:var:: ao_deriv2_x .. code:: text double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) File: :file:`kin_ao_ints.irp.f` Second derivative matrix elements in the |AO| basis. :math:`{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` .. c:var:: ao_deriv2_y .. code:: text double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) File: :file:`kin_ao_ints.irp.f` Second derivative matrix elements in the |AO| basis. :math:`{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` .. c:var:: ao_deriv2_z .. code:: text double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) File: :file:`kin_ao_ints.irp.f` Second derivative matrix elements in the |AO| basis. :math:`{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` .. c:var:: ao_deriv_1_x .. code:: text double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * d/dx AO_j * array of the integrals of AO_i * d/dy AO_j * array of the integrals of AO_i * d/dz AO_j .. c:var:: ao_deriv_1_y .. code:: text double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * d/dx AO_j * array of the integrals of AO_i * d/dy AO_j * array of the integrals of AO_i * d/dz AO_j .. c:var:: ao_deriv_1_z .. code:: text double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * d/dx AO_j * array of the integrals of AO_i * d/dy AO_j * array of the integrals of AO_i * d/dz AO_j .. c:var:: ao_dipole_x .. code:: text double precision, allocatable :: ao_dipole_x (ao_num,ao_num) double precision, allocatable :: ao_dipole_y (ao_num,ao_num) double precision, allocatable :: ao_dipole_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x AO_j * array of the integrals of AO_i * y AO_j * array of the integrals of AO_i * z AO_j .. c:var:: ao_dipole_y .. code:: text double precision, allocatable :: ao_dipole_x (ao_num,ao_num) double precision, allocatable :: ao_dipole_y (ao_num,ao_num) double precision, allocatable :: ao_dipole_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x AO_j * array of the integrals of AO_i * y AO_j * array of the integrals of AO_i * z AO_j .. c:var:: ao_dipole_z .. code:: text double precision, allocatable :: ao_dipole_x (ao_num,ao_num) double precision, allocatable :: ao_dipole_y (ao_num,ao_num) double precision, allocatable :: ao_dipole_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x AO_j * array of the integrals of AO_i * y AO_j * array of the integrals of AO_i * z AO_j .. c:var:: ao_kinetic_integral .. code:: text double precision, allocatable :: ao_kinetic_integral (ao_num,ao_num) File: :file:`kin_ao_ints.irp.f` Kinetic energy integrals in the |AO| basis. :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` .. c:var:: ao_mono_elec_integral .. code:: text double precision, allocatable :: ao_mono_elec_integral (ao_num,ao_num) double precision, allocatable :: ao_mono_elec_integral_diag (ao_num) File: :file:`ao_mono_ints.irp.f` Array of the one-electron Hamiltonian on the |AO| basis. .. c:var:: ao_mono_elec_integral_diag .. code:: text double precision, allocatable :: ao_mono_elec_integral (ao_num,ao_num) double precision, allocatable :: ao_mono_elec_integral_diag (ao_num) File: :file:`ao_mono_ints.irp.f` Array of the one-electron Hamiltonian on the |AO| basis. .. c:var:: ao_nucl_elec_integral .. code:: text double precision, allocatable :: ao_nucl_elec_integral (ao_num,ao_num) File: :file:`pot_ao_ints.irp.f` Nucleus-electron interaction, in the |AO| basis set. :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` .. c:var:: ao_nucl_elec_integral_per_atom .. code:: text double precision, allocatable :: ao_nucl_elec_integral_per_atom (ao_num,ao_num,nucl_num) File: :file:`pot_ao_ints.irp.f` Nucleus-electron interaction in the |AO| basis set, per atom A. :math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle` .. c:var:: ao_ortho_canonical_coef .. code:: text double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) integer :: ao_ortho_canonical_num File: :file:`ao_ortho_canonical.irp.f` matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital .. c:var:: ao_ortho_canonical_coef_inv .. code:: text double precision, allocatable :: ao_ortho_canonical_coef_inv (ao_num,ao_num) File: :file:`ao_ortho_canonical.irp.f` ao_ortho_canonical_coef^(-1) .. c:var:: ao_ortho_canonical_num .. code:: text double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) integer :: ao_ortho_canonical_num File: :file:`ao_ortho_canonical.irp.f` matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital .. c:var:: ao_ortho_canonical_overlap .. code:: text double precision, allocatable :: ao_ortho_canonical_overlap (ao_ortho_canonical_num,ao_ortho_canonical_num) File: :file:`ao_ortho_canonical.irp.f` overlap matrix of the ao_ortho_canonical. Expected to be the Identity .. c:var:: ao_overlap .. code:: text double precision, allocatable :: ao_overlap (ao_num,ao_num) double precision, allocatable :: ao_overlap_x (ao_num,ao_num) double precision, allocatable :: ao_overlap_y (ao_num,ao_num) double precision, allocatable :: ao_overlap_z (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr` .. c:var:: ao_overlap_abs .. code:: text double precision, allocatable :: ao_overlap_abs (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Overlap between absolute values of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr` .. c:var:: ao_overlap_x .. code:: text double precision, allocatable :: ao_overlap (ao_num,ao_num) double precision, allocatable :: ao_overlap_x (ao_num,ao_num) double precision, allocatable :: ao_overlap_y (ao_num,ao_num) double precision, allocatable :: ao_overlap_z (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr` .. c:var:: ao_overlap_y .. code:: text double precision, allocatable :: ao_overlap (ao_num,ao_num) double precision, allocatable :: ao_overlap_x (ao_num,ao_num) double precision, allocatable :: ao_overlap_y (ao_num,ao_num) double precision, allocatable :: ao_overlap_z (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr` .. c:var:: ao_overlap_z .. code:: text double precision, allocatable :: ao_overlap (ao_num,ao_num) double precision, allocatable :: ao_overlap_x (ao_num,ao_num) double precision, allocatable :: ao_overlap_y (ao_num,ao_num) double precision, allocatable :: ao_overlap_z (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr` .. c:var:: ao_pseudo_integral .. code:: text double precision, allocatable :: ao_pseudo_integral (ao_num,ao_num) File: :file:`pot_ao_pseudo_ints.irp.f` Pseudo-potential integrals in the |AO| basis set. .. c:var:: ao_pseudo_integral_local .. code:: text double precision, allocatable :: ao_pseudo_integral_local (ao_num,ao_num) File: :file:`pot_ao_pseudo_ints.irp.f` Local pseudo-potential .. c:var:: ao_pseudo_integral_non_local .. code:: text double precision, allocatable :: ao_pseudo_integral_non_local (ao_num,ao_num) File: :file:`pot_ao_pseudo_ints.irp.f` Non-local pseudo-potential .. c:var:: ao_spread_x .. code:: text double precision, allocatable :: ao_spread_x (ao_num,ao_num) double precision, allocatable :: ao_spread_y (ao_num,ao_num) double precision, allocatable :: ao_spread_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x^2 AO_j * array of the integrals of AO_i * y^2 AO_j * array of the integrals of AO_i * z^2 AO_j .. c:var:: ao_spread_y .. code:: text double precision, allocatable :: ao_spread_x (ao_num,ao_num) double precision, allocatable :: ao_spread_y (ao_num,ao_num) double precision, allocatable :: ao_spread_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x^2 AO_j * array of the integrals of AO_i * y^2 AO_j * array of the integrals of AO_i * z^2 AO_j .. c:var:: ao_spread_z .. code:: text double precision, allocatable :: ao_spread_x (ao_num,ao_num) double precision, allocatable :: ao_spread_y (ao_num,ao_num) double precision, allocatable :: ao_spread_z (ao_num,ao_num) File: :file:`spread_dipole_ao.irp.f` * array of the integrals of AO_i * x^2 AO_j * array of the integrals of AO_i * y^2 AO_j * array of the integrals of AO_i * z^2 AO_j .. c:var:: i_x1_pol_mult_mono_elec .. code:: text recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) File: :file:`pot_ao_ints.irp.f` Recursive routine involved in the electron-nucleus potential .. c:var:: i_x2_pol_mult_mono_elec .. code:: text recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim) File: :file:`pot_ao_ints.irp.f` Recursive routine involved in the electron-nucleus potential .. c:var:: pseudo_dz_k_transp .. code:: text double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: pseudo_dz_kl_transp .. code:: text double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: pseudo_n_k_transp .. code:: text double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: pseudo_n_kl_transp .. code:: text double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: pseudo_v_k_transp .. code:: text double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: pseudo_v_kl_transp .. code:: text double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) File: :file:`pot_ao_pseudo_ints.irp.f` Transposed arrays for pseudopotentials .. c:var:: read_ao_one_integrals .. code:: text logical :: read_ao_one_integrals logical :: write_ao_one_integrals File: :file:`read_write.irp.f` If |true|, read/write one-electrons from/to disk. .. c:var:: s_half .. code:: text double precision, allocatable :: s_half (ao_num,ao_num) File: :file:`ao_overlap.irp.f` :math:`S^{1/2}` .. c:var:: s_half_inv .. code:: text double precision, allocatable :: s_half_inv (AO_num,AO_num) File: :file:`ao_overlap.irp.f` :math:`X = S^{-1/2}` obtained by SVD .. c:var:: s_inv .. code:: text double precision, allocatable :: s_inv (ao_num,ao_num) File: :file:`ao_overlap.irp.f` Inverse of the overlap matrix .. c:var:: write_ao_one_integrals .. code:: text logical :: read_ao_one_integrals logical :: write_ao_one_integrals File: :file:`read_write.irp.f` If |true|, read/write one-electrons from/to disk. Subroutines / functions ----------------------- .. c:function:: give_all_erf_kl_ao .. code:: text subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center) File: :file:`pot_ao_erf_ints.irp.f` subroutine that returs all integrals over r of type erf(mu_in * |r-C_center|)/|r-C_center| .. c:function:: give_polynom_mult_center_mono_elec .. code:: text subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) File: :file:`pot_ao_ints.irp.f` Returns the explicit polynomial in terms of the "t" variable of the following :math:`I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)` .. c:function:: give_polynom_mult_center_mono_elec_erf .. code:: text subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) File: :file:`pot_ao_erf_ints.irp.f` .. c:function:: give_polynom_mult_center_mono_elec_erf_opt .. code:: text subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) File: :file:`pot_ao_erf_ints.irp.f` .. c:function:: int_gaus_pol .. code:: text double precision function int_gaus_pol(alpha,n) File: :file:`pot_ao_ints.irp.f` Computes the integral: :math:`\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx` .. c:function:: nai_pol_mult .. code:: text double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) File: :file:`pot_ao_ints.irp.f` Computes the electron-nucleus attraction with two primitves. :math:`\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle` .. c:function:: nai_pol_mult_erf .. code:: text double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) File: :file:`pot_ao_erf_ints.irp.f` .. c:function:: nai_pol_mult_erf_ao .. code:: text double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center) File: :file:`pot_ao_erf_ints.irp.f` computes the following integral : int[-infty;+infty] dr AO_i_ao (r) AO_j_ao(r) erf(mu_in * |r-C_center|)/|r-C_center| .. c:function:: overlap_bourrin_deriv_x .. code:: text subroutine overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,overlap_x,nx) File: :file:`spread_dipole_ao.irp.f` .. c:function:: overlap_bourrin_dipole .. code:: text subroutine overlap_bourrin_dipole(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) File: :file:`spread_dipole_ao.irp.f` .. c:function:: overlap_bourrin_spread .. code:: text subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) File: :file:`spread_dipole_ao.irp.f` .. c:function:: overlap_bourrin_x .. code:: text subroutine overlap_bourrin_x(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) File: :file:`spread_dipole_ao.irp.f` .. c:function:: v_e_n .. code:: text double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) File: :file:`pot_ao_ints.irp.f` Primitve nuclear attraction between the two primitves centered on the same atom. primitive_1 = x**(a_x) y**(a_y) z**(a_z) exp(-alpha * r**2) primitive_2 = x**(b_x) y**(b_y) z**(b_z) exp(- beta * r**2) .. c:function:: v_phi .. code:: text double precision function V_phi(n,m) File: :file:`pot_ao_ints.irp.f` Computes the angular "phi" part of the nuclear attraction integral: :math:`\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi` .. c:function:: v_r .. code:: text double precision function V_r(n,alpha) File: :file:`pot_ao_ints.irp.f` Computes the radial part of the nuclear attraction integral: :math:`\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr` .. c:function:: v_theta .. code:: text double precision function V_theta(n,m) File: :file:`pot_ao_ints.irp.f` Computes the angular "theta" part of the nuclear attraction integral: :math:`\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta` .. c:function:: wallis .. code:: text double precision function Wallis(n) File: :file:`pot_ao_ints.irp.f` Wallis integral: :math:`\int_{0}^{\pi} \cos(\theta)^n d\theta`