Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs `_ * `Electrons `_ * `Ezfio_files `_ * `MOs `_ * `Nuclei `_ * `Output `_ * `Utils `_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `ao_mono_elec_integral `_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `ao_overlap `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_abs `_ Overlap between absolute value of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` `ao_overlap_x `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_y `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `ao_overlap_z `_ Overlap between atomic basis functions: :math:`\int \chi_i(r) \chi_j(r) dr)` `check_ortho `_ Undocumented `do_print `_ Undocumented `n_pt_max_i_x `_ Undocumented `n_pt_max_integrals `_ Undocumented `ao_deriv2_x `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_deriv2_y `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_deriv2_z `_ second derivatives matrix elements in the ao basis .. math:: .br {\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle `ao_kinetic_integral `_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle `mo_kinetic_integral `_ Undocumented `mo_mono_elec_integral `_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential `mo_overlap `_ Undocumented `orthonormalize_mos `_ Undocumented `ao_nucl_elec_integral `_ interaction nuclear electron `give_polynom_mult_center_mono_elec `_ Undocumented `i_x1_pol_mult_mono_elec `_ Undocumented `i_x2_pol_mult_mono_elec `_ Undocumented `int_gaus_pol `_ Undocumented `nai_pol_mult `_ Undocumented `v_e_n `_ Undocumented `v_phi `_ Undocumented `v_r `_ Undocumented `v_theta `_ Undocumented `wallis `_ Undocumented `mo_nucl_elec_integral `_ Undocumented `save_ortho_mos `_ Undocumented `ao_deriv_1_x `_ 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 `ao_deriv_1_y `_ 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 `ao_deriv_1_z `_ 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 `ao_dipole_x `_ 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 `ao_dipole_y `_ 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 `ao_dipole_z `_ 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 `ao_spread_x `_ 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 `ao_spread_y `_ 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 `ao_spread_z `_ 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 `overlap_bourrin_deriv_x `_ Undocumented `overlap_bourrin_dipole `_ Undocumented `overlap_bourrin_spread `_ Undocumented `overlap_bourrin_x `_ Undocumented `overlap_bourrin_x_abs `_ Undocumented `power `_ Undocumented `mo_deriv_1_x `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_deriv_1_y `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_deriv_1_z `_ array of the integrals of MO_i * d/dx MO_j array of the integrals of MO_i * d/dy MO_j array of the integrals of MO_i * d/dz MO_j `mo_dipole_x `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_dipole_y `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_dipole_z `_ array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j `mo_spread_x `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j `mo_spread_y `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j `mo_spread_z `_ array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j