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241 lines
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241 lines
11 KiB
ReStructuredText
Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L122>`_
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array of the mono electronic hamiltonian on the AOs basis
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: sum of the kinetic and nuclear electronic potential
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`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L1>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L65>`_
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Overlap between absolute value of atomic basis functions:
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:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
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`ao_overlap_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L2>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L3>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`ao_overlap_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/ao_mono_ints.irp.f#L4>`_
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Overlap between atomic basis functions:
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:math:`\int \chi_i(r) \chi_j(r) dr)`
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`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L1>`_
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Undocumented
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`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/check_orthonormality.irp.f#L11>`_
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Undocumented
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`n_pt_max_i_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L2>`_
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Undocumented
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`n_pt_max_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/dimensions.irp.f#L1>`_
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Undocumented
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`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L1>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv2_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L2>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_deriv2_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L3>`_
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second derivatives matrix elements in the ao basis
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.. math::
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.br
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{\tt ao_deriv2_x} = \langle \chi_i(x,y,z) \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle
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`ao_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_ao_ints.irp.f#L126>`_
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array of the priminitve basis kinetic integrals
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\langle \chi_i |\hat{T}| \chi_j \rangle
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`mo_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/kin_mo_ints.irp.f#L1>`_
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Undocumented
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`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L35>`_
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array of the mono electronic hamiltonian on the MOs basis
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: sum of the kinetic and nuclear electronic potential
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`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/mo_mono_ints.irp.f#L1>`_
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Undocumented
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/orthonormalize.irp.f#L1>`_
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Undocumented
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`ao_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L161>`_
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Undocumented
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L289>`_
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Undocumented
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L361>`_
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Undocumented
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L432>`_
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Undocumented
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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L82>`_
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Undocumented
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L413>`_
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Undocumented
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L477>`_
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Undocumented
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L461>`_
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Undocumented
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L490>`_
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Undocumented
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_ao_ints.irp.f#L506>`_
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Undocumented
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`mo_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/pot_mo_ints.irp.f#L1>`_
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Undocumented
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`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/save_ortho_mos.irp.f#L1>`_
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Undocumented
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`ao_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L148>`_
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array of the integrals of AO_i * d/dx AO_j
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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`ao_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L149>`_
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array of the integrals of AO_i * d/dx AO_j
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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`ao_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L150>`_
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array of the integrals of AO_i * d/dx AO_j
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array of the integrals of AO_i * d/dy AO_j
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array of the integrals of AO_i * d/dz AO_j
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`ao_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L75>`_
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array of the integrals of AO_i * x AO_j
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array of the integrals of AO_i * y AO_j
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array of the integrals of AO_i * z AO_j
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`ao_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L76>`_
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array of the integrals of AO_i * x AO_j
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array of the integrals of AO_i * y AO_j
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array of the integrals of AO_i * z AO_j
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`ao_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L77>`_
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array of the integrals of AO_i * x AO_j
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array of the integrals of AO_i * y AO_j
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array of the integrals of AO_i * z AO_j
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`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L1>`_
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array of the integrals of AO_i * x^2 AO_j
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array of the integrals of AO_i * y^2 AO_j
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array of the integrals of AO_i * z^2 AO_j
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`ao_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L2>`_
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array of the integrals of AO_i * x^2 AO_j
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array of the integrals of AO_i * y^2 AO_j
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array of the integrals of AO_i * z^2 AO_j
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`ao_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L3>`_
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array of the integrals of AO_i * x^2 AO_j
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array of the integrals of AO_i * y^2 AO_j
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array of the integrals of AO_i * z^2 AO_j
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`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L359>`_
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Undocumented
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`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L318>`_
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Undocumented
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`overlap_bourrin_spread <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L265>`_
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Undocumented
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`overlap_bourrin_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L374>`_
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Undocumented
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`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L226>`_
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Undocumented
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`power <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_ao.irp.f#L310>`_
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Undocumented
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`mo_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L69>`_
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array of the integrals of MO_i * d/dx MO_j
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array of the integrals of MO_i * d/dy MO_j
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array of the integrals of MO_i * d/dz MO_j
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`mo_deriv_1_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L70>`_
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array of the integrals of MO_i * d/dx MO_j
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array of the integrals of MO_i * d/dy MO_j
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array of the integrals of MO_i * d/dz MO_j
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`mo_deriv_1_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L71>`_
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array of the integrals of MO_i * d/dx MO_j
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array of the integrals of MO_i * d/dy MO_j
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array of the integrals of MO_i * d/dz MO_j
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`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L1>`_
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array of the integrals of MO_i * x MO_j
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array of the integrals of MO_i * y MO_j
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array of the integrals of MO_i * z MO_j
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`mo_dipole_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L2>`_
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array of the integrals of MO_i * x MO_j
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array of the integrals of MO_i * y MO_j
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array of the integrals of MO_i * z MO_j
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`mo_dipole_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L3>`_
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array of the integrals of MO_i * x MO_j
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array of the integrals of MO_i * y MO_j
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array of the integrals of MO_i * z MO_j
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`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L36>`_
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array of the integrals of MO_i * x^2 MO_j
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array of the integrals of MO_i * y^2 MO_j
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array of the integrals of MO_i * z^2 MO_j
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`mo_spread_y <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L37>`_
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array of the integrals of MO_i * x^2 MO_j
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array of the integrals of MO_i * y^2 MO_j
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array of the integrals of MO_i * z^2 MO_j
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`mo_spread_z <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts/spread_dipole_mo.irp.f#L38>`_
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array of the integrals of MO_i * x^2 MO_j
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array of the integrals of MO_i * y^2 MO_j
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array of the integrals of MO_i * z^2 MO_j
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