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91 lines
2.9 KiB
ReStructuredText
==========
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AOs Module
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==========
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This module describes the atomic orbitals basis set.
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An atomic orbital :math:`\chi` centered on nucleus A is represented as:
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.. math::
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\chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}
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The AO coefficients are normalized as:
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.. math::
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{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2} dr
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Assumptions
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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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* The atomic orbitals are normalized:
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.. math::
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\int \left(\chi_i({\bf r}) \right)^2 dr = 1
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* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
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* The AO coefficients and exponents are ordered in increasing order of exponents
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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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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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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_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L21>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L96>`_
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Transposed ao_coef and ao_expo
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L20>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L97>`_
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Transposed ao_coef and ao_expo
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`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L146>`_
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Index of the nuclei on which the ao is centered
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`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L1>`_
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Number of atomic orbitals
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`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L2>`_
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Number of atomic orbitals
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`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L19>`_
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Coefficients, exponents and powers of x,y and z
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ao_coef(i,j) = coefficient of the jth primitive on the ith ao
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`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L114>`_
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Number of primitives per atomic orbital
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`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L136>`_
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Undocumented
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`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AOs/aos.irp.f#L137>`_
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Undocumented
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