mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-17 02:35:26 +02:00
290 lines
11 KiB
ReStructuredText
290 lines
11 KiB
ReStructuredText
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_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#L15>`_
|
|
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#L121>`_
|
|
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
|
|
|