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333 lines
13 KiB
ReStructuredText
333 lines
13 KiB
ReStructuredText
Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_deriv_1_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L125>`_
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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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`ao_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L1>`_
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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_mono_elec_integral_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ao_mono_ints.irp.f#L2>`_
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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_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L1>`_
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interaction nuclear electron
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`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
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ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
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where Rk is the geometry of the kth atom
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`ao_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L1>`_
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Pseudo-potential integrals
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`ao_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L32>`_
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Local pseudo-potential
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`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
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Local pseudo-potential
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`ao_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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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`check_ortho <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L1>`_
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Undocumented
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`disk_access_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L25>`_
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Read/Write AO one-electron integrals from/to disk [ Write | Read | None ]
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`disk_access_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/ezfio_interface.irp.f#L6>`_
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Read/Write MO one-electron integrals from/to disk [ Write | Read | None ]
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`do_print <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/check_orthonormality.irp.f#L11>`_
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Undocumented
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`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
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Undocumented
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`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
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Undocumented
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`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
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Undocumented
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`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
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Undocumented
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`mo_dipole_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/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_kinetic_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_mo_ints.irp.f#L1>`_
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Kinetic energy integrals in the MO basis
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`mo_mono_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/mo_mono_ints.irp.f#L1>`_
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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_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L1>`_
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interaction nuclear electron on the MO basis
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`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
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mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
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where Rk is the geometry of the kth atom
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`mo_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_pseudo_ints.irp.f#L1>`_
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interaction nuclear electron on the MO basis
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`mo_spread_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_mo.irp.f#L32>`_
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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/Integrals_Monoelec/spread_dipole_mo.irp.f#L33>`_
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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/Integrals_Monoelec/spread_dipole_mo.irp.f#L34>`_
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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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`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
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Undocumented
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`orthonormalize_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/orthonormalize.irp.f#L1>`_
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Undocumented
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`overlap_bourrin_deriv_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/spread_dipole_ao.irp.f#L365>`_
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Undocumented
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`overlap_bourrin_dipole <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/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/Integrals_Monoelec/spread_dipole_ao.irp.f#L380>`_
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Undocumented
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`overlap_bourrin_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/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/Integrals_Monoelec/spread_dipole_ao.irp.f#L310>`_
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Undocumented
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`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
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Transposed arrays for pseudopotentials
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`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
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Transposed arrays for pseudopotentials
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`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
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Transposed arrays for pseudopotentials
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`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
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Transposed arrays for pseudopotentials
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`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
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Transposed arrays for pseudopotentials
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`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
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Transposed arrays for pseudopotentials
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`read_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L1>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`read_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L2>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`read_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L67>`_
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Read the 1-electron integrals into in A(m,n) from file 'filename'
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`save_ortho_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/save_ortho_mos.irp.f#L1>`_
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Undocumented
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`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
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Undocumented
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`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
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Undocumented
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`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
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Undocumented
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`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
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Undocumented
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`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
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Undocumented
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`write_ao_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L3>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`write_mo_one_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L4>`_
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One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals
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`write_one_e_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/read_write.irp.f#L49>`_
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Write the 1-electron integrals stored in A(m,n) into file 'filename'
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