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.. | ||
.gitignore | ||
ao_mono_ints.irp.f | ||
check_orthonormality.irp.f | ||
kin_ao_ints.irp.f | ||
kin_mo_ints.irp.f | ||
mo_mono_ints.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
orthonormalize.irp.f | ||
pot_ao_ints.irp.f | ||
pot_ao_pseudo_ints.irp.f | ||
pot_mo_ints.irp.f | ||
pot_mo_pseudo_ints.irp.f | ||
pseudopot.f90 | ||
README.rst | ||
save_ortho_mos.irp.f | ||
spread_dipole_ao.irp.f | ||
spread_dipole_mo.irp.f | ||
tree_dependency.png |
Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_ * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_ * `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L2>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L3>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L148>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L149>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L150>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L75>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L76>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L77>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_ array of the priminitve basis kinetic integrals \langle \chi_i |\hat{T}| \chi_j \rangle `ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `ao_mono_elec_integral_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L2>`_ array of the mono electronic hamiltonian on the AOs basis : sum of the kinetic and nuclear electronic potential `ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_ interaction nuclear electron `ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L72>`_ ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)> where Rk is the geometry of the kth atom `ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_ Pseudo-potential `ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L13>`_ Local pseudo-potential `ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L120>`_ Local pseudo-potential `ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L2>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L3>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_ Undocumented `do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_ Undocumented `give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L218>`_ Undocumented `i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L346>`_ Undocumented `i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L417>`_ Undocumented `int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L488>`_ Undocumented `mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L69>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L70>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L71>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L1>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L2>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L3>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_ Undocumented `mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_ array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential `mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_ interaction nuclear electron on the MO basis `mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_ mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> where Rk is the geometry of the kth atom `mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_ interaction nuclear electron on the MO basis `mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L36>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L37>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L38>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_ Undocumented `orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_ Undocumented `overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_ Undocumented `overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L318>`_ Undocumented `overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L265>`_ Undocumented `overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_ Undocumented `overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L226>`_ Undocumented `power <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_ Undocumented `save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_ Undocumented `v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L469>`_ Undocumented `v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L533>`_ Undocumented `v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L517>`_ Undocumented `v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L546>`_ Undocumented `wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L562>`_ Undocumented