quantum_package/src/Integrals_Monoelec

Needed Modules
==============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

.. image:: tree_dependancy.png

* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_

Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

`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

`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

`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_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

`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

`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
  Undocumented

`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

`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

`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L139>`_
  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

`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#L119>`_
  Local pseudo-potential

`pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L223>`_
  Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
  .br
  <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
  title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />

`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

`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
  Undocumented

`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_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

`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

`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_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