Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs `_ * `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 `_ None `do_print `_ None `n_pt_max_i_x `_ None `n_pt_max_integrals `_ None `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 `_ None `mo_mono_elec_integral `_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential `mo_overlap `_ None `orthonormalize_mos `_ None `ao_nucl_elec_integral `_ interaction nuclear electron `give_polynom_mult_center_mono_elec `_ None `i_x1_pol_mult_mono_elec `_ None `i_x2_pol_mult_mono_elec `_ None `int_gaus_pol `_ None `nai_pol_mult `_ None `v_e_n `_ None `v_phi `_ None `v_r `_ None `v_theta `_ None `wallis `_ None `mo_nucl_elec_integral `_ None `save_ortho_mos `_ None