Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `MO_Basis `_ * `Pseudo `_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `MO_Basis `_ * `Pseudo `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `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_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_kinetic_integral `_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle `ao_mono_elec_integral `_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `ao_mono_elec_integral_diag `_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `ao_nucl_elec_integral `_ interaction nuclear electron `ao_nucl_elec_integral_per_atom `_ ao_nucl_elec_integral_per_atom(i,j,k) = - where Rk is the geometry of the kth atom `ao_pseudo_integral `_ Pseudo-potential integrals `ao_pseudo_integral_local `_ Local pseudo-potential `ao_pseudo_integral_non_local `_ Local pseudo-potential `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 `check_ortho `_ Undocumented `disk_access_ao_one_integrals `_ Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] `disk_access_mo_one_integrals `_ Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] `do_print `_ Undocumented `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 `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_kinetic_integral `_ Kinetic energy integrals in the MO basis `mo_mono_elec_integral `_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential (and pseudo potential if needed) `mo_nucl_elec_integral `_ interaction nuclear electron on the MO basis `mo_nucl_elec_integral_per_atom `_ mo_nucl_elec_integral_per_atom(i,j,k) = - where Rk is the geometry of the kth atom `mo_pseudo_integral `_ interaction nuclear electron on the MO basis `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 `nai_pol_mult `_ Undocumented `orthonormalize_mos `_ Undocumented `overlap_bourrin_deriv_x `_ Undocumented `overlap_bourrin_dipole `_ Undocumented `overlap_bourrin_spread `_ Undocumented `overlap_bourrin_x `_ Undocumented `overlap_bourrin_x_abs `_ Undocumented `power `_ Undocumented `pseudo_dz_k_transp `_ Transposed arrays for pseudopotentials `pseudo_dz_kl_transp `_ Transposed arrays for pseudopotentials `pseudo_n_k_transp `_ Transposed arrays for pseudopotentials `pseudo_n_kl_transp `_ Transposed arrays for pseudopotentials `pseudo_v_k_transp `_ Transposed arrays for pseudopotentials `pseudo_v_kl_transp `_ Transposed arrays for pseudopotentials `read_ao_one_integrals `_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `read_mo_one_integrals `_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `read_one_e_integrals `_ Read the 1-electron integrals into in A(m,n) from file 'filename' `save_ortho_mos `_ Undocumented `v_e_n `_ Undocumented `v_phi `_ Undocumented `v_r `_ Undocumented `v_theta `_ Undocumented `wallis `_ Undocumented `write_ao_one_integrals `_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `write_mo_one_integrals `_ One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals `write_one_e_integrals `_ Write the 1-electron integrals stored in A(m,n) into file 'filename'